N-cyclopentyl-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 395746
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(nnc(c1)C(=O)NC1CCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C21H22N4O/c26-21(22-18-13-7-8-14-18)19-15-25(24-23-19)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,15,18,20H,7-8,13-14H2,(H,22,26)
• InChIKey: TXEPWUYVRYHQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(diphenylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.817308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3438115
• LogD (pH = 7.4): 4.343797
• Log P: 4.343812
• 摩尔折射率: 112.2301 cm^3
• 极化性: 38.522728 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5