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

• ChemBase编号: 333167
• 分子式: C20H25ClN6OS
• 平均质量: 432.9701
• 单一同位素质量: 432.14990813
• SMILES: n1(c(nnc1CNC(=O)Cn1nccc1C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)Cn2nccc2C)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C20H25ClN6OS/c1-14(2)11-26-18(10-22-19(28)12-27-15(3)8-9-23-27)24-25-20(26)29-13-16-6-4-5-7-17(16)21/h4-9,14H,10-13H2,1-3H3,(H,22,28)
• InChIKey: HDVUJCHDXAECKT-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-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.124564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2189376
• LogD (pH = 7.4): 3.2192764
• Log P: 3.219288
• 摩尔折射率: 130.3649 cm^3
• 极化性: 44.842945 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.24
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8