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N-benzyl-1-{2-[3-(3,4-dimethoxyphenyl)propanamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
340259
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Molecular Formular:
C24H29N5O4
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Molecular Mass:
451.51816
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Monoisotopic Mass:
451.22195443
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCNC(=O)CCc1cc(c(cc1)OC)OC)C(=O)N(Cc1ccccc1)C
Canonical SMILES:
COc1cc(CCC(=O)NCCn2nnc(c2)C(=O)N(Cc2ccccc2)C)ccc1OC
InChI:
InChI=1S/C24H29N5O4/c1-28(16-19-7-5-4-6-8-19)24(31)20-17-29(27-26-20)14-13-25-23(30)12-10-18-9-11-21(32-2)22(15-18)33-3/h4-9,11,15,17H,10,12-14,16H2,1-3H3,(H,25,30)
InChIKey:
NUILSIYMEVBOCJ-UHFFFAOYSA-N
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Cite this record
CBID:340259 http://www.chembase.cn/molecule-340259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-benzyl-1-{2-[3-(3,4-dimethoxyphenyl)propanamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-benzyl-1-{2-[3-(3,4-dimethoxyphenyl)propanamido]ethyl}-N-methyl-1,2,3-triazole-4-carboxamide
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Synonyms
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N-benzyl-1-(2-{[3-(3,4-dimethoxyphenyl)propanoyl]amino}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.054194
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.4139745
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LogD (pH = 7.4)
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2.4139745
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Log P
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2.4139748
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Molar Refractivity
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136.0737 cm3
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Polarizability
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47.446476 Å3
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Polar Surface Area
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98.58 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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1.66
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LOG S
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-4.55
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Polar Surface Area
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98.58 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent