N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 493402
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)F)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C18H15F3N4O2/c1-2-7-25-14(11-3-5-12(19)6-4-11)10-24-9-13(23-16(24)18(25)27)17(26)22-8-15(20)21/h2-6,9-10,15H,1,7-8H2,(H,22,26)
• InChIKey: KTQOSZMSIFXYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-(2,2-difluoroethyl)-6-(4-fluorophenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.864512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0390878
• LogD (pH = 7.4): 2.0390875
• Log P: 2.0390878
• 摩尔折射率: 92.8928 cm^3
• 极化性: 33.54494 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: 2.04
• LOG S: -3.69
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6