6-(4-fluorophenyl)-N-(3-hydroxypropyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 623587
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)F)cc(n1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c1-2-9-24-16(13-4-6-14(20)7-5-13)12-23-11-15(22-17(23)19(24)27)18(26)21-8-3-10-25/h2,4-7,11-12,25H,1,3,8-10H2,(H,21,26)
• InChIKey: QJCQVGSGZJMTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-(3-hydroxypropyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-(3-hydroxypropyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(4-fluorophenyl)-N-(3-hydroxypropyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.937373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9426097
• LogD (pH = 7.4): 0.94260967
• Log P: 0.9426098
• 摩尔折射率: 99.4901 cm^3
• 极化性: 36.43778 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7