4-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 825718
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1n(cc(c1)C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1cnn(c1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-14-12-20-21(13-14)11-10-19-17(22)16-6-4-15(5-7-16)8-9-18(2,3)23/h4-7,12-13,23H,8-11H2,1-3H3,(H,19,22)
• InChIKey: ZVGJYCVCZSFFOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.968734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.453475
• LogD (pH = 7.4): 2.4535947
• Log P: 2.4535964
• 摩尔折射率: 103.2956 cm^3
• 极化性: 34.75749 Å^3

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.16