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

• ChemBase ID: 382064
• Molecular Formular: C24H22ClN5O
• Molecular Mass: 431.91738
• Monoisotopic Mass: 431.15128803
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C24H22ClN5O/c25-21-10-8-19(9-11-21)23(20-12-14-26-15-13-20)27-24(31)22-17-30(29-28-22)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,23H,4,7,16H2,(H,27,31)
• InChIKey: XSPYILQHICMLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4-chlorophenyl)(4-pyridinyl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7269034
• LogD (pH = 7.4): 4.8316054
• Log P: 4.833185
• Molar Refractivity: 132.4334 cm^3
• Polarizability: 46.05019 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -7.21
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8