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

• ChemBase编号: 428913
• 分子式: C23H27ClN4O3S
• 平均质量: 475.00348
• 单一同位素质量: 474.14923942
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN4O3S/c1-15(2)13-28-21(26-27-23(28)32-14-17-7-5-6-8-18(17)24)12-25-22(29)16-9-10-19(30-3)20(11-16)31-4/h5-11,15H,12-14H2,1-4H3,(H,25,29)
• InChIKey: DQBIRALVWRQTAD-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]-3,4-dimethoxybenzamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.531473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.456096
• LogD (pH = 7.4): 4.4561234
• Log P: 4.456124
• 摩尔折射率: 130.4098 cm^3
• 极化性: 49.2499 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.51
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7