3-(2-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 474927
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H17FN6O/c1-12-8-22-19-14(9-23-27(19)10-12)20(28)26-7-6-17-15(11-26)18(25-24-17)13-4-2-3-5-16(13)21/h2-5,8-10H,6-7,11H2,1H3,(H,24,25)
• InChIKey: RNHTXDDZVJLDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3999727
• LogD (pH = 7.4): 2.4000084
• Log P: 2.4000094
• 摩尔折射率: 114.2647 cm^3
• 极化性: 38.80632 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2