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

• ChemBase编号: 746170
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H17FN6O/c1-12-18(27-9-4-8-22-20(27)23-12)19(28)26-10-7-16-14(11-26)17(25-24-16)13-5-2-3-6-15(13)21/h2-6,8-9H,7,10-11H2,1H3,(H,24,25)
• InChIKey: DXEPJOMCFYPKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-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: 13.335368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0921731
• LogD (pH = 7.4): 1.0922797
• Log P: 1.0922815
• 摩尔折射率: 104.7085 cm^3
• 极化性: 38.826344 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2