3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide

• ChemBase编号: 784578
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(10-17-11-14(2)21-22-17)20-18(23)16-7-5-6-15(12-16)8-9-19(3,4)24/h5-7,11-13,24H,8-10H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: GWBRFNRAIVPAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.621819
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2658317
• LogD (pH = 7.4): 2.2671404
• Log P: 2.267157
• 摩尔折射率: 97.3152 cm^3
• 极化性: 36.594784 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.14
• LOG S: -3.43
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7