4-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 743168
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1[nH]c(cc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-12-10-15(20-19-12)11-18-16(21)14-6-4-13(5-7-14)8-9-17(2,3)22/h4-7,10,22H,8-9,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: ZQTDRWFXRVJMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.329682
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0201192
• LogD (pH = 7.4): 2.0202823
• Log P: 2.0202842
• 摩尔折射率: 88.1895 cm^3
• 极化性: 32.91359 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.86
• LOG S: -2.99
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6