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

• ChemBase编号: 419954
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(Cn2nccc2)c(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H21N5O3/c1-27-16-4-3-13(9-14(16)11-24-7-2-6-22-24)10-23-8-5-15-17(21-12-20-15)18(23)19(25)26/h2-4,6-7,9,12,18H,5,8,10-11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: GEQYFDPZBPRNGA-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-4-carboxylic acid
• IUPAC传统名: 5-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5312272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7835784
• LogD (pH = 7.4): -0.9447406
• Log P: -0.6707025
• 摩尔折射率: 110.9027 cm^3
• 极化性: 37.876827 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: -0.18
• LOG S: -5.11
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6