7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 394627
• 分子式: C19H19FN6O2
• 平均质量: 382.3915632
• 单一同位素质量: 382.1553521
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCn2c(C1)ncc2C(=O)N)C
• InChI: InChI=1S/C19H19FN6O2/c1-11-17(12(2)26(23-11)14-5-3-13(20)4-6-14)19(28)24-7-8-25-15(18(21)27)9-22-16(25)10-24/h3-6,9H,7-8,10H2,1-2H3,(H2,21,27)
• InChIKey: AOEBSGQFHSVQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30393708
• LogD (pH = 7.4): 0.33227667
• Log P: 0.33265227
• 摩尔折射率: 102.0271 cm^3
• 极化性: 37.546677 Å^3
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 3