N-(propan-2-yl)-1-[(1s,4s)-4-(3,5-dimethoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 576874
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2cc(cc(c2)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H29N5O4/c1-13(2)22-21(28)19-12-26(25-24-19)16-7-5-15(6-8-16)23-20(27)14-9-17(29-3)11-18(10-14)30-4/h9-13,15-16H,5-8H2,1-4H3,(H,22,28)(H,23,27)/t15-,16+
• InChIKey: MHNPFOAZNKCLHA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-(3,5-dimethoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-(3,5-dimethoxybenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(3,5-dimethoxybenzoyl)amino]cyclohexyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.917128
• LogD (pH = 7.4): 1.9171145
• Log P: 1.9171284
• 摩尔折射率: 123.4708 cm^3
• 极化性: 42.39689 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.34
• LOG S: -5.18
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4