N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-fluorobenzene-1-sulfonamide

• ChemBase编号: 741279
• 分子式: C24H29FN4O2S2
• 平均质量: 488.6410632
• 单一同位素质量: 488.17159641
• SMILES: c1(n(c(nn1)SCC1CCCCC1)C)C(NS(=O)(=O)c1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H29FN4O2S2/c1-29-23(26-27-24(29)32-17-19-11-6-3-7-12-19)22(15-18-9-4-2-5-10-18)28-33(30,31)21-14-8-13-20(25)16-21/h2,4-5,8-10,13-14,16,19,22,28H,3,6-7,11-12,15,17H2,1H3
• InChIKey: AULKVPHGJHKNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-3-fluorobenzenesulfonamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-fluorobenzenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.87

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 9.320457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4360285
• LogD (pH = 7.4): 5.431521
• Log P: 5.4361115
• 摩尔折射率: 132.4756 cm^3
• 极化性: 51.07103 Å^3
• 极化表面积: 76.88 Å^2