1-methyl-5-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 333685
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnc(nc1)c1sccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H15N5O3S/c1-21-12-4-5-22(9-11(12)14(20-21)17(24)25)16(23)10-7-18-15(19-8-10)13-3-2-6-26-13/h2-3,6-8H,4-5,9H2,1H3,(H,24,25)
• InChIKey: FWQYIWKDFQMQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.3240004
• LogD (pH = 7.4): -2.4874692
• Log P: 1.0205939
• 摩尔折射率: 117.5928 cm^3
• 极化性: 35.719513 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.132672
• 质子受体: 6
• 质子供体: 1