1-(pyridin-2-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 706078
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C19H18N4O3S/c24-17(10-14-5-3-9-27-14)22-8-6-16-15(12-22)18(19(25)26)21-23(16)11-13-4-1-2-7-20-13/h1-5,7,9H,6,8,10-12H2,(H,25,26)
• InChIKey: XBFUFMLHOUXWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(pyridin-2-ylmethyl)-5-(2-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.083956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49816078
• LogD (pH = 7.4): -1.7327207
• Log P: 0.27952534
• 摩尔折射率: 111.5023 cm^3
• 极化性: 37.928177 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.18
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5