N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 626446
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(ncnn1CC)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-5-22-16(19-12-20-22)13(2)21-17(23)15-8-6-14(7-9-15)10-11-18(3,4)24/h6-9,12-13,24H,5,10-11H2,1-4H3,(H,21,23)
• InChIKey: ROWMVUUUNVPBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.928758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.175107
• LogD (pH = 7.4): 2.1751456
• Log P: 2.175146
• 摩尔折射率: 106.5216 cm^3
• 极化性: 35.719006 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.41
• LOG S: -2.81
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7