5-fluoro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-methyl-1H-indole

• ChemBase编号: 838792
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H15FN4O/c1-10-13-6-11(17)2-3-14(13)19-15(10)16(22)20-4-5-21-9-18-7-12(21)8-20/h2-3,6-7,9,19H,4-5,8H2,1H3
• InChIKey: JBIVHIDPCKSENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3-methyl-1H-indole
• 别名: 7-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.550518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0511789
• LogD (pH = 7.4): 1.4924726
• Log P: 1.5242801
• 摩尔折射率: 81.524 cm^3
• 极化性: 30.99481 Å^3
• 极化表面积: 53.92 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: 1
• Log P: -0.25
• LOG S: -2.47
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1