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

• ChemBase编号: 639329
• 分子式: C24H29FN4O2S2
• 平均质量: 488.6410632
• 单一同位素质量: 488.17159641
• SMILES: S(=O)(=O)(NC(c1n(c(nn1)SCC1CCCCC1)C)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: Cn1c(SCC2CCCCC2)nnc1C(NS(=O)(=O)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C24H29FN4O2S2/c1-29-23(26-27-24(29)32-17-19-12-6-3-7-13-19)21(16-18-10-4-2-5-11-18)28-33(30,31)22-15-9-8-14-20(22)25/h2,4-5,8-11,14-15,19,21,28H,3,6-7,12-13,16-17H2,1H3
• InChIKey: DDIWKUBJOMWXFB-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)-2-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2-fluorobenzenesulfonamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.527337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4357247
• LogD (pH = 7.4): 5.4085474
• Log P: 5.4361115
• 摩尔折射率: 132.4756 cm^3
• 极化性: 51.07216 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -7.42
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8