N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 394051
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C26H33N5O/c32-26(24-21-31(29-28-24)19-11-14-22-12-5-3-6-13-22)27-20-25(23-15-7-4-8-16-23)30-17-9-1-2-10-18-30/h3-8,12-13,15-16,21,25H,1-2,9-11,14,17-20H2,(H,27,32)
• InChIKey: MPPXVCNKQMOGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.70806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1103218
• LogD (pH = 7.4): 3.8496208
• Log P: 5.035919
• 摩尔折射率: 139.935 cm^3
• 极化性: 49.19446 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9