6-(4-fluorophenyl)-7-(prop-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 496252
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2ccc(cc2)F)c1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-2-9-25-17(14-5-7-15(21)8-6-14)13-24-12-16(22-18(24)20(25)27)19(26)23-10-3-4-11-23/h2,5-8,12-13H,1,3-4,9-11H2
• InChIKey: HKHUWXAVABQEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-(prop-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-7-(prop-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(4-fluorophenyl)-2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2022254
• LogD (pH = 7.4): 2.2022257
• Log P: 2.2022257
• 摩尔折射率: 100.7701 cm^3
• 极化性: 36.89432 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4