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

• ChemBase编号: 464361
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1n(c(cc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)C)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-10-16(20-21(13)4)12-19-17(22)15-7-5-6-14(11-15)8-9-18(2,3)23/h5-7,10-11,23H,8-9,12H2,1-4H3,(H,19,22)
• InChIKey: UELQZVNPBKSOHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1438382
• LogD (pH = 7.4): 2.1439588
• Log P: 2.1439605
• 摩尔折射率: 103.4055 cm^3
• 极化性: 34.67359 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.71
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6