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

• ChemBase编号: 534296
• 分子式: C18H22ClN5O3S
• 平均质量: 423.91698
• 单一同位素质量: 423.11318827
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1Cl)NC1CC1
• InChI: InChI=1S/C18H22ClN5O3S/c19-15-3-1-2-4-17(15)28(26,27)22-13-7-9-14(10-8-13)24-11-16(21-23-24)18(25)20-12-5-6-12/h1-4,11-14,22H,5-10H2,(H,20,25)/t13-,14+
• InChIKey: GVEYKGAXYOHJOB-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2839851
• LogD (pH = 7.4): 2.2760453
• Log P: 2.2840877
• 摩尔折射率: 116.4725 cm^3
• 极化性: 41.030857 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.41
• LOG S: -4.9
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5