N-(2-methylpropyl)-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 420364
• 分子式: C18H28N6O4S
• 平均质量: 424.51772
• 单一同位素质量: 424.18927441
• SMILES: S(=O)(=O)(c1c(onc1C)C)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H28N6O4S/c1-11(2)9-19-18(25)16-10-24(23-20-16)15-7-5-14(6-8-15)22-29(26,27)17-12(3)21-28-13(17)4/h10-11,14-15,22H,5-9H2,1-4H3,(H,19,25)/t14-,15+
• InChIKey: OBYSOCSABPVKNJ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[(3,5-dimethyl-4-isoxazolyl)sulfonyl]amino}cyclohexyl)-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.349146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.153712
• LogD (pH = 7.4): 1.1135191
• Log P: 1.1542585
• 摩尔折射率: 119.3839 cm^3
• 极化性: 41.262424 Å^3
• 极化表面积: 132.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.08
• 极化表面积: 132.01 Å^2
• 可自由旋转的化学键: 5