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

• ChemBase编号: 850661
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-18(2,23)9-8-14-6-5-7-16(10-14)17(22)20(3)12-15-11-19-21(4)13-15/h5-7,10-11,13,23H,8-9,12H2,1-4H3
• InChIKey: QGTWPELTJQKGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]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): 2.0865228
• LogD (pH = 7.4): 2.0866022
• Log P: 2.0866032
• 摩尔折射率: 103.6747 cm^3
• 极化性: 34.751 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 0.52
• LOG S: -1.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6