3-(3-hydroxy-3-methylbutyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide

• ChemBase编号: 689538
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-16(17-10-12-20-22(17)4)21-18(23)15-8-6-7-14(13-15)9-11-19(2,3)24/h6-8,10,12-13,16,24H,5,9,11H2,1-4H3,(H,21,23)
• InChIKey: VELYFQVBPIOTOG-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-5-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-methylpyrazol-3-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.934003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.721923
• LogD (pH = 7.4): 2.7220244
• Log P: 2.7220256
• 摩尔折射率: 107.5983 cm^3
• 极化性: 36.592422 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