4-{5-[4-(1H-imidazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 785849
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(n3cncc3)cc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H17N7O/c27-19(13-1-3-15(4-2-13)26-8-6-20-12-26)25-7-5-16-17(11-25)24-18(23-16)14-9-21-22-10-14/h1-4,6,8-10,12H,5,7,11H2,(H,21,22)(H,23,24)
• InChIKey: XVGDQNSFDVICPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(1H-imidazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 4-{5-[4-(imidazol-1-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• 别名: 5-[4-(1H-imidazol-1-yl)benzoyl]-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: 11.1135025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1970383
• LogD (pH = 7.4): 0.7478154
• Log P: 0.78202015
• 摩尔折射率: 122.0099 cm^3
• 极化性: 38.526707 Å^3
• 极化表面积: 95.49 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: 0.27
• LOG S: -3.36
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 3