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

• ChemBase编号: 358188
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nnc1CNC(=O)CC)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CCC(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C18H26N4OS/c1-4-17(23)19-12-16-20-21-18(22(16)13-14(2)3)24-11-10-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3,(H,19,23)
• InChIKey: SIILHTJESSYHRB-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}propanamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.502549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3024154
• LogD (pH = 7.4): 3.3024435
• Log P: 3.3024442
• 摩尔折射率: 101.39 cm^3
• 极化性: 38.392647 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: 2.2
• LOG S: -4.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7