N-(2-methylpropyl)-1-[(1s,4s)-4-(2,3,4-trimethoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 615953
• 分子式: C23H33N5O5
• 平均质量: 459.53862
• 单一同位素质量: 459.24816918
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2c(c(c(cc2)OC)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C23H33N5O5/c1-14(2)12-24-23(30)18-13-28(27-26-18)16-8-6-15(7-9-16)25-22(29)17-10-11-19(31-3)21(33-5)20(17)32-4/h10-11,13-16H,6-9,12H2,1-5H3,(H,24,30)(H,25,29)/t15-,16+
• InChIKey: ADZYAIQKBFMWAF-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-(2,3,4-trimethoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-(2,3,4-trimethoxybenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{cis-4-[(2,3,4-trimethoxybenzoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720167
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.230377
• LogD (pH = 7.4): 2.2303588
• Log P: 2.2303774
• 摩尔折射率: 134.5108 cm^3
• 极化性: 46.77728 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.54
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 5