2-(benzyloxy)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 403683
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)COCc1ccccc1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)COCc1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-17(12-25-11-13-4-2-1-3-5-13)23-7-6-15-16(10-23)22-18(21-15)14-8-19-20-9-14/h1-5,8-9H,6-7,10-12H2,(H,19,20)(H,21,22)
• InChIKey: CJSGOVCAYJNZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(benzyloxy)acetyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6053425
• LogD (pH = 7.4): 0.71337605
• Log P: 0.71503276
• 摩尔折射率: 104.457 cm^3
• 极化性: 36.033665 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5