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

• ChemBase编号: 415102
• 分子式: C17H13F2N5O
• 平均质量: 341.3148264
• 单一同位素质量: 341.1088165
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1nccnc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H13F2N5O/c18-10-1-2-11(12(19)7-10)16-22-13-3-6-24(9-15(13)23-16)17(25)14-8-20-4-5-21-14/h1-2,4-5,7-8H,3,6,9H2,(H,22,23)
• InChIKey: QCJBIXPDTMGNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazine
• 别名: 2-(2,4-difluorophenyl)-5-(pyrazin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.271985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8322427
• LogD (pH = 7.4): 0.94880486
• Log P: 0.95058095
• 摩尔折射率: 96.1211 cm^3
• 极化性: 32.26611 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.26
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2