1-(3-phenylpropyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373056
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-16-10-8-15(9-11-16)19-18(24)17-13-22(21-20-17)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,15-16,23H,4,7-12H2,(H,19,24)/t15-,16-
• InChIKey: WZUWVPHQNINGBS-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(3-phenylpropyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3506515
• LogD (pH = 7.4): 2.350638
• Log P: 2.3506517
• 摩尔折射率: 103.5738 cm^3
• 极化性: 35.016644 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.79
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6