5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 500181
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H14N6O2/c23-15-11(8-18-14(20-15)13-3-1-2-5-17-13)16(24)22-6-4-12-10(9-22)7-19-21-12/h1-3,5,7-8H,4,6,9H2,(H,19,21)(H,18,20,23)
• InChIKey: LXKZFOPJBFVQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.6082535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9375488
• LogD (pH = 7.4): 1.9373764
• Log P: 1.9376388
• 摩尔折射率: 97.8025 cm^3
• 极化性: 32.598476 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.38
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 2