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

• ChemBase编号: 641132
• 分子式: C19H19F2N5O2
• 平均质量: 387.3832664
• 单一同位素质量: 387.15068131
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1Cc2c(n[nH]c2CC1)c1cc(c(cc1)F)F)C
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)CCc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H19F2N5O2/c1-25-18(27)12(9-22-19(25)28)4-6-26-7-5-16-13(10-26)17(24-23-16)11-2-3-14(20)15(21)8-11/h2-3,8-9H,4-7,10H2,1H3,(H,22,28)(H,23,24)
• InChIKey: QOJOFLTXLLRYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.087672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2027009
• LogD (pH = 7.4): 0.56549793
• Log P: 1.558897
• 摩尔折射率: 100.2741 cm^3
• 极化性: 38.04161 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.9
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4