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

• ChemBase编号: 402110
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H24N4O3/c1-17(2,24)10-8-12-4-6-13(7-5-12)15(22)18-11-9-14-19-20-16(23)21(14)3/h4-7,24H,8-11H2,1-3H3,(H,18,22)(H,20,23)
• InChIKey: RTZUFCTXDWKKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971541
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3127396
• LogD (pH = 7.4): 1.3116777
• Log P: 1.3127534
• 摩尔折射率: 91.4646 cm^3
• 极化性: 34.49524 Å^3
• 极化表面积: 94.03 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: 3
• Log P: -0.47
• LOG S: -2.53
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 7