6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 689357
• 分子式: C19H17ClF2N4O2
• 平均质量: 406.8136864
• 单一同位素质量: 406.10080992
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: FC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1)F
• InChI: InChI=1S/C19H17ClF2N4O2/c20-13-3-1-2-12(6-13)15-10-25-9-14(18(27)23-7-16(21)22)24-17(25)19(28)26(15)8-11-4-5-11/h1-3,6,9-11,16H,4-5,7-8H2,(H,23,27)
• InChIKey: KTZRNSHZAMYQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-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: 13.8650675
• 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: 37.07045 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: 2.65
• LOG S: -4.43
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6