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

• ChemBase编号: 679317
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(ncc1)OC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H16F2N4O2/c1-27-17-8-11(4-6-22-17)19(26)25-7-5-15-16(10-25)24-18(23-15)13-3-2-12(20)9-14(13)21/h2-4,6,8-9H,5,7,10H2,1H3,(H,23,24)
• InChIKey: UVPKXSCMLUVZQM-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]-2-methoxypyridine
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methoxypyridine
• 别名: 2-(2,4-difluorophenyl)-5-(2-methoxyisonicotinoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.271997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1008224
• LogD (pH = 7.4): 2.217413
• Log P: 2.2191894
• 摩尔折射率: 105.4267 cm^3
• 极化性: 35.659077 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3