3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 430689
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1n[nH]cc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H14ClN5O/c17-11-3-1-10(2-4-11)15-19-12-6-8-22(9-14(12)20-15)16(23)13-5-7-18-21-13/h1-5,7H,6,8-9H2,(H,18,21)(H,19,20)
• InChIKey: DNCOXELFWYTOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• 别名: 2-(4-chlorophenyl)-5-(1H-pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.273746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7734601
• LogD (pH = 7.4): 2.0041792
• Log P: 2.0087507
• 摩尔折射率: 98.4943 cm^3
• 极化性: 33.32934 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.14
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2