N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 606867
• 分子式: C25H28ClN5OS
• 平均质量: 482.04072
• 单一同位素质量: 481.17030922
• SMILES: n1(c(nnc1CNC(=O)c1c2[nH]c(c(c2ccc1)C)C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc3c2[nH]c(c3C)C)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C25H28ClN5OS/c1-15(2)13-31-22(29-30-25(31)33-14-18-8-5-6-11-21(18)26)12-27-24(32)20-10-7-9-19-16(3)17(4)28-23(19)20/h5-11,15,28H,12-14H2,1-4H3,(H,27,32)
• InChIKey: KSDRSATWMOOVDR-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]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.76334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.583184
• LogD (pH = 7.4): 5.5832105
• Log P: 5.583211
• 摩尔折射率: 138.7608 cm^3
• 极化性: 52.917915 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -8.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7