5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 603550
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1(nc(cc1C)C)c1c(CN2C(c3c([nH]cn3)CC2)C(=O)O)cc(cc1)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H20FN5O2/c1-11-7-12(2)25(23-11)16-4-3-14(20)8-13(16)9-24-6-5-15-17(22-10-21-15)18(24)19(26)27/h3-4,7-8,10,18H,5-6,9H2,1-2H3,(H,21,22)(H,26,27)
• InChIKey: PSBJASUXAHJILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8892381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.035497874
• LogD (pH = 7.4): -0.33058363
• Log P: 0.055625934
• 摩尔折射率: 99.2428 cm^3
• 极化性: 37.460793 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: 1.22
• LOG S: -5.0
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4