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

• ChemBase编号: 464592
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)c1c(CN2C(Cc3c(nc[nH]3)C2)C(=O)O)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-7-13(2)24(22-12)17-6-4-3-5-14(17)9-23-10-16-15(20-11-21-16)8-18(23)19(25)26/h3-7,11,18H,8-10H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: QVSATGJIKNPKNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.98609954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1188478
• LogD (pH = 7.4): -1.2107373
• Log P: -1.0511421
• 摩尔折射率: 98.8762 cm^3
• 极化性: 37.847694 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: 1.49
• LOG S: -5.11
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4