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

• ChemBase编号: 518520
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(nn(c1CCN(C(=O)c1c(occ1)C)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccoc1C)CCCc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-15-17(10-13-29-15)21(26)24-12-9-19-18(14-24)20(22(27)28)23-25(19)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,10,13H,5,8-9,11-12,14H2,1H3,(H,27,28)
• InChIKey: IYZLDFMDUWQCTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.131794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6544753
• LogD (pH = 7.4): -0.4610098
• Log P: 2.9957027
• 摩尔折射率: 120.2592 cm^3
• 极化性: 40.329365 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.31
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6