6-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 334253
• 分子式: C17H13F2N5O3
• 平均质量: 373.3136264
• 单一同位素质量: 373.09864574
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H13F2N5O3/c18-10-2-1-8(5-11(10)19)15-9-7-24(4-3-12(9)22-23-15)16(26)13-6-14(25)21-17(27)20-13/h1-2,5-6H,3-4,7H2,(H,22,23)(H2,20,21,25,27)
• InChIKey: DXJKZCBXMMIQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4907755
• LogD (pH = 7.4): 0.47480193
• Log P: 0.49106985
• 摩尔折射率: 91.6847 cm^3
• 极化性: 34.23343 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.41
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2