2-methyl-6-{4-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-imidazol-1-yl}pyridine

• ChemBase编号: 492955
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncn(c2)c2nc(ccc2)C)C1)c1oncc1
• Canonical SMILES: Cc1cccc(n1)n1cnc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccno1
• InChI: InChI=1S/C19H17N7O2/c1-12-3-2-4-17(22-12)26-10-15(20-11-26)19(27)25-8-6-14-13(9-25)18(24-23-14)16-5-7-21-28-16/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
• InChIKey: DHQMMINMIHEGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-imidazol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{4-[3-(1,2-oxazol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]imidazol-1-yl}pyridine
• 别名: 3-isoxazol-5-yl-5-{[1-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.079669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91019577
• LogD (pH = 7.4): 1.003643
• Log P: 1.0058758
• 摩尔折射率: 112.9355 cm^3
• 极化性: 38.619404 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.5
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 3