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

• ChemBase编号: 341919
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(nnc(c1)C(=O)NC(c1ccccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NC(c1ccccc1)C
• InChI: InChI=1S/C24H22N4O/c1-18(19-11-5-2-6-12-19)25-24(29)22-17-28(27-26-22)23(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18,23H,1H3,(H,25,29)
• InChIKey: WQJMNDXJHAUTBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.130158
• LogD (pH = 7.4): 5.1301427
• Log P: 5.130158
• 摩尔折射率: 124.8483 cm^3
• 极化性: 43.3316 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6