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

• ChemBase编号: 522304
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1C(CCC1)CC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC1CC)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O2/c1-3-11-27-19(16-9-5-6-10-17(16)23)14-25-13-18(24-20(25)22(27)29)21(28)26-12-7-8-15(26)4-2/h3,5-6,9-10,13-15H,1,4,7-8,11-12H2,2H3
• InChIKey: OSWSHDHGNLQWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-(2-ethylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-(2-ethylpyrrolidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2-chlorophenyl)-2-[(2-ethylpyrrolidin-1-yl)carbonyl]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): 3.6026657
• LogD (pH = 7.4): 3.6026657
• Log P: 3.6026657
• 摩尔折射率: 114.3013 cm^3
• 极化性: 42.769806 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.68
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5