2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 510431
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1nc3c([nH]1)ccc(c3)Cl)C2)c1c[nH]nc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H16ClN7O/c19-11-1-2-12-14(5-11)23-16(22-12)6-17(27)26-4-3-13-15(9-26)25-18(24-13)10-7-20-21-8-10/h1-2,5,7-8H,3-4,6,9H2,(H,20,21)(H,22,23)(H,24,25)
• InChIKey: QRPRREFEGGGRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-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-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(5-chloro-1H-benzimidazol-2-yl)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: 10.971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0484916
• LogD (pH = 7.4): 1.2636145
• Log P: 1.2668687
• 摩尔折射率: 111.3054 cm^3
• 极化性: 39.69024 Å^3
• 极化表面积: 106.35 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: 3
• Log P: 1.73
• LOG S: -3.46
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 3