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

• ChemBase编号: 415365
• 分子式: C16H14F2N4O2S
• 平均质量: 364.3697664
• 单一同位素质量: 364.08055315
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(F)F)c1cccs1
• InChI: InChI=1S/C16H14F2N4O2S/c1-2-5-22-11(12-4-3-6-25-12)9-21-8-10(20-14(21)16(22)24)15(23)19-7-13(17)18/h2-4,6,8-9,13H,1,5,7H2,(H,19,23)
• InChIKey: TWISFFSWAMYGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,2-difluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-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: 13.8643055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8092672
• LogD (pH = 7.4): 1.809267
• Log P: 1.8092672
• 摩尔折射率: 89.5663 cm^3
• 极化性: 32.54015 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: 1.71
• LOG S: -3.32
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6