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

• ChemBase编号: 829615
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H21FN4O2/c1-12(2)8-15-10-18(27-24-15)20(26)25-7-6-16-17(11-25)23-19(22-16)13-4-3-5-14(21)9-13/h3-5,9-10,12H,6-8,11H2,1-2H3,(H,22,23)
• InChIKey: XSPRDUCXCPXDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1,2-oxazole
• IUPAC传统名: 5-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1,2-oxazole
• 别名: 2-(3-fluorophenyl)-5-[(3-isobutylisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.658596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4943557
• LogD (pH = 7.4): 2.7019215
• Log P: 2.7054138
• 摩尔折射率: 110.278 cm^3
• 极化性: 37.592655 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4