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

• ChemBase编号: 530009
• 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)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc(c(c1OC)OC)OC)CC
• InChI: InChI=1S/C23H33N5O5/c1-6-27(7-2)23(30)18-14-28(26-25-18)16-10-8-15(9-11-16)24-22(29)17-12-13-19(31-3)21(33-5)20(17)32-4/h12-16H,6-11H2,1-5H3,(H,24,29)/t15-,16+
• InChIKey: KOMZLRDLRMTITH-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(2,3,4-trimethoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(2,3,4-trimethoxybenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-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: 14.0608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.923366
• LogD (pH = 7.4): 1.9233661
• Log P: 1.9233662
• 摩尔折射率: 135.1605 cm^3
• 极化性: 46.77717 Å^3
• 极化表面积: 107.81 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: 1
• Log P: 2.43
• LOG S: -4.73
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 4