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

• ChemBase编号: 396336
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1CNC(=O)C(C)C)SCc1ccncc1)C
• InChI: InChI=1S/C17H25N5OS/c1-12(2)10-22-15(9-19-16(23)13(3)4)20-21-17(22)24-11-14-5-7-18-8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,19,23)
• InChIKey: GHOAWZBWFJZEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.191144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2271888
• LogD (pH = 7.4): 2.337437
• Log P: 2.3390968
• 摩尔折射率: 99.0526 cm^3
• 极化性: 37.573284 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6