3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 832832
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCn1cccn1
• InChI: InChI=1S/C18H25N3O2/c1-18(2,23)9-8-15-6-4-7-16(14-15)17(22)20(3)12-13-21-11-5-10-19-21/h4-7,10-11,14,23H,8-9,12-13H2,1-3H3
• InChIKey: CYEHJRISJKDNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]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): 2.1637182
• LogD (pH = 7.4): 2.1638494
• Log P: 2.163851
• 摩尔折射率: 103.1511 cm^3
• 极化性: 34.834652 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: 1.05
• LOG S: -2.4
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7