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

• ChemBase编号: 491758
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C18H26N4OS/c1-13(2)12-24-18-21-20-16(22(18)4)11-19-17(23)10-9-15-7-5-14(3)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,19,23)
• InChIKey: PVIIQWHEGIYZIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3810732
• LogD (pH = 7.4): 3.3811033
• Log P: 3.381104
• 摩尔折射率: 101.7596 cm^3
• 极化性: 38.39159 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7