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

• ChemBase编号: 486105
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(n[nH]c1)CC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N5O/c1-2-14-12(8-21-24-14)18(26)25-6-5-15-16(9-25)23-17(22-15)11-4-3-10(19)7-13(11)20/h3-4,7-8H,2,5-6,9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: XXAHGJWDQNTVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-ethyl-1H-pyrazole
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-ethyl-1H-pyrazole
• 别名: 2-(2,4-difluorophenyl)-5-[(3-ethyl-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: 11.068236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0176654
• LogD (pH = 7.4): 2.1343527
• Log P: 2.1361656
• 摩尔折射率: 103.7127 cm^3
• 极化性: 34.453873 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3