7-fluoro-2-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline

• ChemBase编号: 598140
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: C(=O)(N1Cc2n(ccc2)CC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCn2c(C1)ccc2)C
• InChI: InChI=1S/C18H16FN3O/c1-12-9-16(15-5-4-13(19)10-17(15)20-12)18(23)22-8-7-21-6-2-3-14(21)11-22/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: QVUWCBICFBLNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• 别名: 4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4783614
• LogD (pH = 7.4): 2.4794605
• Log P: 2.4794745
• 摩尔折射率: 85.8356 cm^3
• 极化性: 33.282757 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1