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

• ChemBase编号: 794106
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2cc(c(cc2)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(c1)OC)OC)CC
• InChI: InChI=1S/C22H31N5O4/c1-5-26(6-2)22(29)18-14-27(25-24-18)17-10-8-16(9-11-17)23-21(28)15-7-12-19(30-3)20(13-15)31-4/h7,12-14,16-17H,5-6,8-11H2,1-4H3,(H,23,28)/t16-,17+
• InChIKey: KTDNPVJZEPXOEU-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.081037
• LogD (pH = 7.4): 2.0810373
• Log P: 2.0810375
• 摩尔折射率: 128.6973 cm^3
• 极化性: 44.230076 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.51
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4