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

• ChemBase编号: 573396
• 分子式: C27H26N4O
• 平均质量: 422.52154
• 单一同位素质量: 422.21066147
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C27H26N4O/c32-27(30(19-22-16-17-22)18-21-10-4-1-5-11-21)25-20-31(29-28-25)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20,22,26H,16-19H2
• InChIKey: TXPFLGMASQHGJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7178364
• LogD (pH = 7.4): 5.7178364
• Log P: 5.7178364
• 摩尔折射率: 137.2682 cm^3
• 极化性: 48.13142 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8