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

• ChemBase编号: 838638
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N4OS/c1-14(2)13-25-19-22-21-17(23(19)4)11-12-20-18(24)10-9-16-7-5-15(3)6-8-16/h5-8,14H,9-13H2,1-4H3,(H,20,24)
• InChIKey: RSWTWDKHCVTZKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.727431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6180594
• LogD (pH = 7.4): 3.618116
• Log P: 3.6181166
• 摩尔折射率: 106.459 cm^3
• 极化性: 40.234276 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -6.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8