1-phenyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pentane-1,5-dione

• ChemBase编号: 606233
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCCC(=O)c1ccccc1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-18(14-5-2-1-3-6-14)7-4-8-19(27)25-10-9-16-17(13-25)24-20(23-16)15-11-21-22-12-15/h1-3,5-6,11-12H,4,7-10,13H2,(H,21,22)(H,23,24)
• InChIKey: GKBPEWYAEFNNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pentane-1,5-dione
• IUPAC传统名: 1-phenyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pentane-1,5-dione
• 别名: 5-oxo-1-phenyl-5-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]pentan-1-one

理论计算性质

JChem

• Acid pKa: 11.113618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.078655
• LogD (pH = 7.4): 1.1866949
• Log P: 1.1883516
• 摩尔折射率: 112.7024 cm^3
• 极化性: 39.079807 Å^3
• 极化表面积: 94.74 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6