3-chloro-2-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzene-1-sulfonamide

• ChemBase编号: 472169
• 分子式: C20H26ClN5O3S
• 平均质量: 451.97014
• 单一同位素质量: 451.1444884
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(c1C)Cl)N1CCCC1
• InChI: InChI=1S/C20H26ClN5O3S/c1-14-17(21)5-4-6-19(14)30(28,29)23-15-7-9-16(10-8-15)26-13-18(22-24-26)20(27)25-11-2-3-12-25/h4-6,13,15-16,23H,2-3,7-12H2,1H3/t15-,16+
• InChIKey: UTZRQWBGRVQHJY-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-2-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]benzenesulfonamide
• 别名: 3-chloro-2-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.698731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9613936
• LogD (pH = 7.4): 2.9594893
• Log P: 2.9614182
• 摩尔折射率: 126.7402 cm^3
• 极化性: 44.588573 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.94
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4