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

• ChemBase编号: 457716
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cco1)C)C2)Cc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1occc1C)Cc1ccccn1
• InChI: InChI=1S/C19H18N4O4/c1-12-6-9-27-17(12)18(24)22-8-5-15-14(11-22)16(19(25)26)21-23(15)10-13-4-2-3-7-20-13/h2-4,6-7,9H,5,8,10-11H2,1H3,(H,25,26)
• InChIKey: UHMUTNXYEHHYOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0837884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81754375
• LogD (pH = 7.4): -2.052101
• Log P: -0.039835535
• 摩尔折射率: 107.9931 cm^3
• 极化性: 35.87737 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.14
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4