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

• ChemBase编号: 326791
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccs1)C)C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1sccc1C)Cc1ccncc1
• InChI: InChI=1S/C19H18N4O3S/c1-12-5-9-27-17(12)18(24)22-8-4-15-14(11-22)16(19(25)26)21-23(15)10-13-2-6-20-7-3-13/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,25,26)
• InChIKey: VJVAORVPJCMYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylthiophene-2-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-methylthiophene-2-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-methyl-2-thienyl)carbonyl]-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0951786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5470249
• LogD (pH = 7.4): -0.9585017
• Log P: 0.96613854
• 摩尔折射率: 113.0143 cm^3
• 极化性: 37.654316 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.24
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4