5-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 511738
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c(=O)[nH]c(nc1)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H18FN5O2/c1-11-21-9-12(19(27)22-11)8-17(26)25-7-6-16-14(10-25)18(24-23-16)13-4-2-3-5-15(13)20/h2-5,9H,6-8,10H2,1H3,(H,23,24)(H,21,22,27)
• InChIKey: OJZGGXLOOIQYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.235112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5867006
• LogD (pH = 7.4): 0.5812459
• Log P: 0.58682585
• 摩尔折射率: 98.1669 cm^3
• 极化性: 37.62211 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3