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

• ChemBase编号: 440823
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)c1cc(CN2C(c3c([nH]cn3)CC2)C(=O)O)ccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-8-13(2)24(22-12)15-5-3-4-14(9-15)10-23-7-6-16-17(21-11-20-16)18(23)19(25)26/h3-5,8-9,11,18H,6-7,10H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: XMUBKAAFWDTEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.74726796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6692431
• LogD (pH = 7.4): -0.6381893
• Log P: -0.5363426
• 摩尔折射率: 99.0264 cm^3
• 极化性: 37.769115 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: 1.16
• LOG S: -4.82
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4