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

• ChemBase编号: 521629
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ccc1)C)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cccn1C)C(=O)O
• InChI: InChI=1S/C20H19FN4O3/c1-23-9-2-3-17(23)19(26)24-10-8-16-15(12-24)18(20(27)28)22-25(16)11-13-4-6-14(21)7-5-13/h2-7,9H,8,10-12H2,1H3,(H,27,28)
• InChIKey: UTPRDYMYBXXMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(1-methyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(1-methylpyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1316721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.052747373
• LogD (pH = 7.4): -1.1678574
• Log P: 2.2889292
• 摩尔折射率: 112.9895 cm^3
• 极化性: 37.27121 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.33
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4