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

• ChemBase编号: 577951
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-27-18-4-3-13(7-14(18)10-24-6-2-5-22-24)9-23-11-16-15(20-12-21-16)8-17(23)19(25)26/h2-7,12,17H,8-11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: OAOKZUUACFBZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.82166004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3053427
• LogD (pH = 7.4): -1.6083996
• Log P: -1.2512523
• 摩尔折射率: 110.7525 cm^3
• 极化性: 37.952873 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -5.39
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6