2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 452584
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CC(CN(C(=O)c1cc(ccc1O)n1cccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H24N4O2/c1-15(2)12-24(14-16-11-21-22(3)13-16)20(26)18-10-17(6-7-19(18)25)23-8-4-5-9-23/h4-11,13,15,25H,12,14H2,1-3H3
• InChIKey: XYNNBOZYNBHWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.253555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9756713
• LogD (pH = 7.4): 3.9698212
• Log P: 3.975828
• 摩尔折射率: 123.9233 cm^3
• 极化性: 39.11038 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.06
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 6