N-(1-benzylpyrrolidin-3-yl)-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 516235
• Molecular Formular: C21H22ClN5O
• Molecular Mass: 395.88528
• Monoisotopic Mass: 395.15128803
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H22ClN5O/c22-19-9-5-4-8-17(19)13-27-15-20(24-25-27)21(28)23-18-10-11-26(14-18)12-16-6-2-1-3-7-16/h1-9,15,18H,10-14H2,(H,23,28)
• InChIKey: VZLQUVWDEHUYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1439639
• LogD (pH = 7.4): 2.8914373
• Log P: 3.5002341
• Molar Refractivity: 121.5372 cm^3
• Polarizability: 41.92525 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -4.55
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6