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

• ChemBase编号: 382064
• 分子式: C24H22ClN5O
• 平均质量: 431.91738
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-chlorophenyl)(4-pyridinyl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.74621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7269034
• LogD (pH = 7.4): 4.8316054
• Log P: 4.833185
• 摩尔折射率: 132.4334 cm^3
• 极化性: 46.05019 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -7.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8