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

• ChemBase编号: 654462
• 分子式: C17H16F2N4O2S
• 平均质量: 378.3963464
• 单一同位素质量: 378.09620321
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCC(F)F)c1=O)c1sccc1)CC1CC1
• Canonical SMILES: FC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)F
• InChI: InChI=1S/C17H16F2N4O2S/c18-14(19)6-20-16(24)11-8-22-9-12(13-2-1-5-26-13)23(7-10-3-4-10)17(25)15(22)21-11/h1-2,5,8-10,14H,3-4,6-7H2,(H,20,24)
• InChIKey: JRXQYKGEUOFEKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8585947
• LogD (pH = 7.4): 1.8585945
• Log P: 1.8585947
• 摩尔折射率: 92.3456 cm^3
• 极化性: 33.907974 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: 1.72
• LOG S: -3.43
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6