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

• ChemBase编号: 471009
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: c12c(nn(c1CCN(C(=O)c1ncccc1C)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1ncccc1C)C(=O)O
• InChI: InChI=1S/C21H19FN4O3/c1-13-3-2-9-23-18(13)20(27)25-10-8-17-16(12-25)19(21(28)29)24-26(17)11-14-4-6-15(22)7-5-14/h2-7,9H,8,10-12H2,1H3,(H,28,29)
• InChIKey: RHYUXDORARBMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(3-methylpyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(3-methylpyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-[(3-methylpyridin-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: 3.1437576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4054793
• LogD (pH = 7.4): -0.70978063
• Log P: 2.5806084
• 摩尔折射率: 115.9688 cm^3
• 极化性: 38.660954 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.92
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4