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2,2-diphenyl-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
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ChemBase ID:
320521
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Molecular Formular:
C23H25N5O2
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Molecular Mass:
403.4769
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Monoisotopic Mass:
403.20082507
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCNC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
Canonical SMILES:
O=C(C(c1ccccc1)c1ccccc1)NCCn1nnc(c1)C(=O)N1CCCC1
InChI:
InChI=1S/C23H25N5O2/c29-22(21(18-9-3-1-4-10-18)19-11-5-2-6-12-19)24-13-16-28-17-20(25-26-28)23(30)27-14-7-8-15-27/h1-6,9-12,17,21H,7-8,13-16H2,(H,24,29)
InChIKey:
TWVKJXDTCOTUST-UHFFFAOYSA-N
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Cite this record
CBID:320521 http://www.chembase.cn/molecule-320521.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2-diphenyl-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
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IUPAC Traditional name
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2,2-diphenyl-N-{2-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
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Synonyms
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2,2-diphenyl-N-{2-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
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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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15.216152
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.642863
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LogD (pH = 7.4)
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2.642863
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Log P
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2.642863
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Molar Refractivity
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126.1442 cm3
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Polarizability
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43.500015 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.42
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LOG S
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-5.42
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent