3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 850497
• 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(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C18H25N3O2/c1-18(2,23)9-7-14-5-4-6-16(11-14)17(22)21(3)10-8-15-12-19-20-13-15/h4-6,11-13,23H,7-10H2,1-3H3,(H,19,20)
• InChIKey: HIPCHKDFKVVDNP-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-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.261616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2514472
• LogD (pH = 7.4): 2.2515864
• Log P: 2.2515883
• 摩尔折射率: 93.2137 cm^3
• 极化性: 34.833305 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7