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

• ChemBase编号: 634517
• 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)c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H29FN4O2S2/c1-29-23(26-27-24(29)32-17-19-10-6-3-7-11-19)22(16-18-8-4-2-5-9-18)28-33(30,31)21-14-12-20(25)13-15-21/h2,4-5,8-9,12-15,19,22,28H,3,6-7,10-11,16-17H2,1H3
• InChIKey: WCBFGQWTHFMUFM-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)-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzenesulfonamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.724408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4360633
• LogD (pH = 7.4): 5.4342933
• Log P: 5.4361115
• 摩尔折射率: 132.4756 cm^3
• 极化性: 51.070263 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: -6.85
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8