2-(2-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 428498
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(OCCO)cccc1)c1c[nH]nc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H21N5O2/c24-7-8-25-17-4-2-1-3-13(17)11-23-6-5-15-16(12-23)22-18(21-15)14-9-19-20-10-14/h1-4,9-10,24H,5-8,11-12H2,(H,19,20)(H,21,22)
• InChIKey: LSKJHKRXGDAORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 11.576575
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32371688
• LogD (pH = 7.4): 0.748527
• Log P: 0.8144867
• 摩尔折射率: 106.4879 cm^3
• 极化性: 36.874607 Å^3
• 极化表面积: 90.06 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: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -1.2
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6