6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 486918
• 分子式: C19H17ClF2N4O2
• 平均质量: 406.8136864
• 单一同位素质量: 406.10080992
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCC(F)F)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: FC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)F
• InChI: InChI=1S/C19H17ClF2N4O2/c20-13-4-2-1-3-12(13)15-10-25-9-14(18(27)23-7-16(21)22)24-17(25)19(28)26(15)8-11-5-6-11/h1-4,9-11,16H,5-8H2,(H,23,27)
• InChIKey: MVNHRNJJJIGBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.865051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.549758
• LogD (pH = 7.4): 2.549758
• Log P: 2.549758
• 摩尔折射率: 100.2605 cm^3
• 极化性: 37.079018 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.23
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6