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

• ChemBase编号: 590406
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(ncc(c1)C)C(CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1cnn(c1)C(CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-11-21-22(13-14)15(2)12-20-18(23)17-7-5-6-16(10-17)8-9-19(3,4)24/h5-7,10-11,13,15,24H,8-9,12H2,1-4H3,(H,20,23)
• InChIKey: CEHFXWFTSIBCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methylpyrazol-1-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.870861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8700578
• LogD (pH = 7.4): 2.8701699
• Log P: 2.8701713
• 摩尔折射率: 107.7144 cm^3
• 极化性: 36.598274 Å^3
• 极化表面积: 67.15 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: 2.28
• LOG S: -3.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7