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

• ChemBase编号: 742960
• 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)c1c(ccnc1)C)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cnccc1C)C(=O)O
• InChI: InChI=1S/C21H19FN4O3/c1-13-6-8-23-10-16(13)20(27)25-9-7-18-17(12-25)19(21(28)29)24-26(18)11-14-2-4-15(22)5-3-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,28,29)
• InChIKey: ZLJUWEDJUXZWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(4-methylpyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(4-methylpyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-5-[(4-methylpyridin-3-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: 3.1172748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40015066
• LogD (pH = 7.4): -0.9893179
• Log P: 1.245686
• 摩尔折射率: 116.3408 cm^3
• 极化性: 38.65455 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: 0.71
• LOG S: -2.68
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4