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

• ChemBase编号: 450126
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC(c1occc1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-23-17-9-10-24(13-16(17)20(22-23)21(26)27)19(25)12-15(18-8-5-11-28-18)14-6-3-2-4-7-14/h2-8,11,15H,9-10,12-13H2,1H3,(H,26,27)
• InChIKey: UEEFQECIYWJYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.73
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.07

JChem

• 摩尔折射率: 114.3914 cm^3
• 极化性: 38.845707 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.1321943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3148281
• LogD (pH = 7.4): -1.4306105
• Log P: 2.026043