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

• ChemBase编号: 475735
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O2/c18-12-3-1-10(2-4-12)14-11(7-21-22-14)8-23-6-5-13-15(20-9-19-13)16(23)17(24)25/h1-4,7,9,16H,5-6,8H2,(H,19,20)(H,21,22)(H,24,25)
• InChIKey: HMEOYIUSWSFHAR-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.29
• LOG S: -5.32
• 极化表面积: 97.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 0.5607991
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4487342
• LogD (pH = 7.4): -0.50887257
• Log P: -0.3245468
• 摩尔折射率: 89.5915 cm^3
• 极化性: 34.601524 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4