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

• ChemBase编号: 838913
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c(=O)n(c(=O)[nH]c1)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H18FN5O3/c1-24-18(27)11(9-21-19(24)28)8-16(26)25-7-6-15-13(10-25)17(23-22-15)12-4-2-3-5-14(12)20/h2-5,9H,6-8,10H2,1H3,(H,21,28)(H,22,23)
• InChIKey: CBGDIJZOPLAIMR-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}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.557243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46425775
• LogD (pH = 7.4): 0.46399564
• Log P: 0.46429488
• 摩尔折射率: 99.6832 cm^3
• 极化性: 38.140373 Å^3
• 极化表面积: 98.4 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: 2.24
• LOG S: -3.91
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3