N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 411443
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1(ncc(c1)CNC(=O)CCc1c(nc(nc1C)O)C)c1cc(F)ccc1
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O2/c1-12-17(13(2)24-19(27)23-12)6-7-18(26)21-9-14-10-22-25(11-14)16-5-3-4-15(20)8-16/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,21,26)(H,23,24,27)
• InChIKey: JKZRMCFAJMZYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.326394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1397023
• LogD (pH = 7.4): 2.1397395
• Log P: 2.1397405
• 摩尔折射率: 99.6504 cm^3
• 极化性: 37.609028 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6