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

• ChemBase编号: 463400
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O/c31-26(25-20-30(29-28-25)19-17-21-10-4-1-5-11-21)27-18-16-24(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,24H,16-19H2,(H,27,31)
• InChIKey: DVGXJVYDPULDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7315645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.372057
• LogD (pH = 7.4): 5.3720393
• Log P: 5.372057
• 摩尔折射率: 134.9013 cm^3
• 极化性: 46.951515 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -7.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9