3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 659216
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N(Cc1cc(n2nccc2)ccc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H27N3O2/c1-23(2,28)12-11-18-7-4-9-20(15-18)22(27)25(3)17-19-8-5-10-21(16-19)26-14-6-13-24-26/h4-10,13-16,28H,11-12,17H2,1-3H3
• InChIKey: JLJCXBKQVVKJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7445045
• LogD (pH = 7.4): 3.744561
• Log P: 3.7445617
• 摩尔折射率: 113.133 cm^3
• 极化性: 43.271305 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7