N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]quinoline-8-sulfonamide

• ChemBase编号: 354767
• 分子式: C23H24ClN5O2S2
• 平均质量: 502.05196
• 单一同位素质量: 501.10599471
• SMILES: n1(c(nnc1CNS(=O)(=O)c1c2ncccc2ccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1SCc1ccccc1Cl)CNS(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C23H24ClN5O2S2/c1-16(2)14-29-21(27-28-23(29)32-15-18-7-3-4-10-19(18)24)13-26-33(30,31)20-11-5-8-17-9-6-12-25-22(17)20/h3-12,16,26H,13-15H2,1-2H3
• InChIKey: ZAPGCETZQZZRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]quinoline-8-sulfonamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]quinoline-8-sulfonamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.495902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.684442
• LogD (pH = 7.4): 4.6814394
• Log P: 4.684511
• 摩尔折射率: 134.4842 cm^3
• 极化性: 53.249676 Å^3
• 极化表面积: 89.77 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: 7
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.88
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7