N-(cyclohex-1-en-1-ylmethyl)-6-(4-fluorophenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 396999
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCC1=CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C21H21FN4O2/c1-25-18(15-7-9-16(22)10-8-15)13-26-12-17(24-19(26)21(25)28)20(27)23-11-14-5-3-2-4-6-14/h5,7-10,12-13H,2-4,6,11H2,1H3,(H,23,27)
• InChIKey: DNUQWZGIHNDZHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6281598
• LogD (pH = 7.4): 2.6281595
• Log P: 2.6281598
• 摩尔折射率: 105.6877 cm^3
• 极化性: 38.727932 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.61
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4