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

• ChemBase编号: 393805
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)Cl)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H20ClN5O/c1-12(2)25-10-14(9-21-25)19(26)24-8-7-16-17(11-24)23-18(22-16)13-3-5-15(20)6-4-13/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)
• InChIKey: TZLDMTQJPMFPNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2846582
• LogD (pH = 7.4): 2.515944
• Log P: 2.5199594
• 摩尔折射率: 123.2497 cm^3
• 极化性: 38.756596 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3