2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 693881
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H13F3N6O/c1-8-4-12(15(16,17)18)24-13(21-8)5-10(22-24)14(25)23-3-2-9-11(6-23)20-7-19-9/h4-5,7H,2-3,6H2,1H3,(H,19,20)
• InChIKey: OJSVUBKMDDRYAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15352963
• LogD (pH = 7.4): 0.6680364
• Log P: 0.6846983
• 摩尔折射率: 93.0588 cm^3
• 极化性: 29.522455 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: -0.93
• LOG S: -2.27
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2