5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 748673
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cn(nc1)c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O2/c18-12-3-1-2-4-14(12)23-9-11(7-21-23)8-22-6-5-13-15(20-10-19-13)16(22)17(24)25/h1-4,7,9-10,16H,5-6,8H2,(H,19,20)(H,24,25)
• InChIKey: VRCWRRWWABZGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0502161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2899123
• LogD (pH = 7.4): -0.64810085
• Log P: -0.2104095
• 摩尔折射率: 89.5016 cm^3
• 极化性: 33.955284 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.65
• LOG S: -4.31
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4