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

• ChemBase编号: 456820
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cco1)C)C2)CCCc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1occc1C)CCCc1cccnc1
• InChI: InChI=1S/C21H22N4O4/c1-14-7-11-29-19(14)20(26)24-10-6-17-16(13-24)18(21(27)28)23-25(17)9-3-5-15-4-2-8-22-12-15/h2,4,7-8,11-12H,3,5-6,9-10,13H2,1H3,(H,27,28)
• InChIKey: ALTPTWPXASWEOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1301448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5509386
• LogD (pH = 7.4): -0.90879065
• Log P: 0.841203
• 摩尔折射率: 117.8713 cm^3
• 极化性: 39.463966 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.89
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6