4-[5-(oxane-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole

• ChemBase编号: 444227
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1CCOCC1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C1CCOCC1
• InChI: InChI=1S/C15H19N5O2/c21-15(10-2-5-22-6-3-10)20-4-1-12-13(9-20)19-14(18-12)11-7-16-17-8-11/h7-8,10H,1-6,9H2,(H,16,17)(H,18,19)
• InChIKey: ALLSDASFEJNOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(oxane-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• IUPAC传统名: 4-[5-(oxane-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• 别名: 2-(1H-pyrazol-4-yl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5240091
• LogD (pH = 7.4): -0.41596982
• Log P: -0.41431302
• 摩尔折射率: 92.1417 cm^3
• 极化性: 31.260693 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.67
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 2