3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase编号: 453846
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N(Cc1n[nH]cc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1n[nH]cc1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,22)9-7-13-5-4-6-14(11-13)16(21)20(3)12-15-8-10-18-19-15/h4-6,8,10-11,22H,7,9,12H2,1-3H3,(H,18,19)
• InChIKey: VAWBPEDAEVRSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.158816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0443406
• LogD (pH = 7.4): 2.0443983
• Log P: 2.044399
• 摩尔折射率: 87.9365 cm^3
• 极化性: 32.991837 Å^3
• 极化表面积: 69.22 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: 0.67
• LOG S: -1.97
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6