6-(4-fluorophenyl)-7-methyl-8-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 717629
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H17FN6O2/c1-25-16(13-2-4-14(20)5-3-13)11-26-10-15(24-17(26)19(25)28)18(27)21-7-6-12-8-22-23-9-12/h2-5,8-11H,6-7H2,1H3,(H,21,27)(H,22,23)
• InChIKey: NBTOPPFJIMASCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.781016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1586796
• LogD (pH = 7.4): 1.1588186
• Log P: 1.1588205
• 摩尔折射率: 102.2247 cm^3
• 极化性: 36.95019 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5