N,N-diethyl-1-[(1s,4s)-4-(2,5-dimethoxybenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 524897
• 分子式: C21H31N5O5S
• 平均质量: 465.56634
• 单一同位素质量: 465.20459012
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)N(CC)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CC)CC)OC
• InChI: InChI=1S/C21H31N5O5S/c1-5-25(6-2)21(27)18-14-26(24-22-18)16-9-7-15(8-10-16)23-32(28,29)20-13-17(30-3)11-12-19(20)31-4/h11-16,23H,5-10H2,1-4H3/t15-,16+
• InChIKey: ITCNTRYHQCXKPE-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(2,5-dimethoxybenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(2,5-dimethoxybenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(2,5-dimethoxyphenyl)sulfonyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422312
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8363818
• LogD (pH = 7.4): 1.8327922
• Log P: 1.8364279
• 摩尔折射率: 131.7768 cm^3
• 极化性: 46.715927 Å^3
• 极化表面积: 115.65 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: 9
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.88
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4