1-{3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 652355
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(C(=O)C)ccc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H17N5O2/c1-11(24)12-3-2-4-13(7-12)18(25)23-6-5-15-16(10-23)22-17(21-15)14-8-19-20-9-14/h2-4,7-9H,5-6,10H2,1H3,(H,19,20)(H,21,22)
• InChIKey: AUBFKCNFUROQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 11.113487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4668593
• LogD (pH = 7.4): 0.57484716
• Log P: 0.57650316
• 摩尔折射率: 104.4643 cm^3
• 极化性: 35.18388 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.15
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3