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N-benzyl-1-{2-[3-(3,4-dimethoxyphenyl)propanamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 340259
Molecular Formular: C24H29N5O4
Molecular Mass: 451.51816
Monoisotopic Mass: 451.22195443
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

Cite this record

CBID:340259 http://www.chembase.cn/molecule-340259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-1-{2-[3-(3,4-dimethoxyphenyl)propanamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-benzyl-1-{2-[3-(3,4-dimethoxyphenyl)propanamido]ethyl}-N-methyl-1,2,3-triazole-4-carboxamide
Synonyms
N-benzyl-1-(2-{[3-(3,4-dimethoxyphenyl)propanoyl]amino}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.054194  H Acceptors
H Donor LogD (pH = 5.5) 2.4139745 
LogD (pH = 7.4) 2.4139745  Log P 2.4139748 
Molar Refractivity 136.0737 cm3 Polarizability 47.446476 Å3
Polar Surface Area 98.58 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.66  LOG S -4.55 
Polar Surface Area 98.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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