6-(2-chlorophenyl)-N-cyclopropyl-8-oxo-7-(prop-2-en-1-yl)-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 696517
• 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)N(C1CC1)CCC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C1CC1)CCC)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O2/c1-3-11-26(15-9-10-15)21(28)18-13-25-14-19(16-7-5-6-8-17(16)23)27(12-4-2)22(29)20(25)24-18/h4-8,13-15H,2-3,9-12H2,1H3
• InChIKey: WOUDDUMXLDJTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-cyclopropyl-8-oxo-7-(prop-2-en-1-yl)-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-cyclopropyl-8-oxo-7-(prop-2-en-1-yl)-N-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-cyclopropyl-8-oxo-N-propyl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.66
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7