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

• ChemBase编号: 749293
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-10-22-13-20-21-16(22)12-19-17(23)15-7-5-6-14(11-15)8-9-18(2,3)24/h5-7,11,13,24H,4,8-10,12H2,1-3H3,(H,19,23)
• InChIKey: OSKYRQHQOVPUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5321996
• LogD (pH = 7.4): 1.5323168
• Log P: 1.5323182
• 摩尔折射率: 96.5419 cm^3
• 极化性: 35.728024 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.59
• LOG S: -2.97
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8