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

• ChemBase编号: 558860
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(SCCc2ccccc2)nnc1CNC(=O)c1ccccn1)C
• InChI: InChI=1S/C21H25N5OS/c1-16(2)15-26-19(14-23-20(27)18-10-6-7-12-22-18)24-25-21(26)28-13-11-17-8-4-3-5-9-17/h3-10,12,16H,11,13-15H2,1-2H3,(H,23,27)
• InChIKey: XTQDBYSEVTXWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.401752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.624215
• LogD (pH = 7.4): 3.6242602
• Log P: 3.6242607
• 摩尔折射率: 114.9047 cm^3
• 极化性: 43.19479 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8