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

• ChemBase编号: 559635
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(cn(nc1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-17(16-12-20-22(4)13-16)21-18(23)15-8-6-7-14(11-15)9-10-19(2,3)24/h6-8,11-13,17,24H,5,9-10H2,1-4H3,(H,21,23)
• InChIKey: MPYAIBKBWTXPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.855666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.801948
• LogD (pH = 7.4): 2.8020236
• Log P: 2.8020246
• 摩尔折射率: 107.7208 cm^3
• 极化性: 36.59168 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: 2.13
• LOG S: -3.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7