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

• ChemBase编号: 746510
• 分子式: C13H24N4OS
• 平均质量: 284.42086
• 单一同位素质量: 284.16708241
• SMILES: n1(c(nnc1CCNC(=O)C(C)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C(C)C)C
• InChI: InChI=1S/C13H24N4OS/c1-9(2)8-19-13-16-15-11(17(13)5)6-7-14-12(18)10(3)4/h9-10H,6-8H2,1-5H3,(H,14,18)
• InChIKey: SREVKTHBCQITAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.598512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0692518
• LogD (pH = 7.4): 2.0693083
• Log P: 2.069309
• 摩尔折射率: 81.2963 cm^3
• 极化性: 30.726547 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5