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

• ChemBase编号: 413207
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)cn(nc1)C
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H16FN5O/c1-22-9-12(8-19-22)17(24)23-6-5-14-15(10-23)21-16(20-14)11-3-2-4-13(18)7-11/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)
• InChIKey: ROHWIYQEPYWXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methyl-1H-pyrazole
• IUPAC传统名: 4-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpyrazole
• 别名: 2-(3-fluorophenyl)-5-[(1-methyl-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: 11.658611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0741534
• LogD (pH = 7.4): 1.2817409
• Log P: 1.2852336
• 摩尔折射率: 109.4939 cm^3
• 极化性: 32.88662 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.61
• LOG S: -2.09
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2