1-methyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 489628
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(c2n[nH]cc2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O3/c1-20-13-5-7-21(9-11(13)15(19-20)16(22)23)8-10-2-3-14(24-10)12-4-6-17-18-12/h2-4,6H,5,7-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: FEFOPFLKJPINLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8148108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5645458
• LogD (pH = 7.4): -1.7972157
• Log P: -1.5630418
• 摩尔折射率: 99.0184 cm^3
• 极化性: 33.569973 Å^3
• 极化表面积: 100.18 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: 2
• Log P: 0.24
• LOG S: -3.1
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 4