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

• ChemBase编号: 701443
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: c1(N2Cc3c(n[nH]c3)CC2)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H14N6O2/c23-15(24)10-1-4-17-14(7-10)13-2-5-18-16(20-13)22-6-3-12-11(9-22)8-19-21-12/h1-2,4-5,7-8H,3,6,9H2,(H,19,21)(H,23,24)
• InChIKey: CBZIEFBCPAFDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6787045
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.11443165
• LogD (pH = 7.4): -1.5534549
• Log P: 1.3791146
• 摩尔折射率: 87.6202 cm^3
• 极化性: 33.19426 Å^3
• 极化表面积: 107.89 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: 2
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 3