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

• ChemBase编号: 731865
• 分子式: C24H29FN4O4S2
• 平均质量: 520.6398632
• 单一同位素质量: 520.16142565
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCc1n(c(nn1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1)OC
• InChI: InChI=1S/C24H29FN4O4S2/c1-32-20-12-13-21(33-2)22(14-20)35(30,31)26-15-23-27-28-24(34-16-17-6-4-3-5-7-17)29(23)19-10-8-18(25)9-11-19/h8-14,17,26H,3-7,15-16H2,1-2H3
• InChIKey: RUSFOPDDOHIAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5535755
• LogD (pH = 7.4): 4.5498853
• Log P: 4.553637
• 摩尔折射率: 146.386 cm^3
• 极化性: 53.210823 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.07
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7