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

• ChemBase编号: 386144
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2Cc3[nH]cnc3CC2C(=O)O)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-12-6-13(2)18(24-5-3-4-22-24)14(7-12)9-23-10-16-15(20-11-21-16)8-17(23)19(25)26/h3-7,11,17H,8-10H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: VLQZKHXSQJBLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.89666235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57646996
• LogD (pH = 7.4): -0.33729154
• Log P: -0.2967866
• 摩尔折射率: 99.0514 cm^3
• 极化性: 37.84964 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