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

• ChemBase编号: 590277
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)c1sccc1)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H17N5O3S/c1-20-12-5-6-22(9-10(12)15(19-20)17(24)25)16(23)13-8-11(18-21(13)2)14-4-3-7-26-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25)
• InChIKey: FMYKSZAIODSIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1333244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9846073
• LogD (pH = 7.4): -2.1003773
• Log P: 1.3562777
• 摩尔折射率: 119.0625 cm^3
• 极化性: 36.719067 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.56
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3