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

• ChemBase编号: 415407
• 分子式: C19H19ClN4O4
• 平均质量: 402.83156
• 单一同位素质量: 402.10948279
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCC(O)CO
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(CO)O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O4/c1-2-6-24-16(12-4-3-5-13(20)7-12)10-23-9-15(22-17(23)19(24)28)18(27)21-8-14(26)11-25/h2-5,7,9-10,14,25-26H,1,6,8,11H2,(H,21,27)
• InChIKey: RDBSVUQBRXZBFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644722
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7136578
• LogD (pH = 7.4): 0.7136576
• Log P: 0.7136578
• 摩尔折射率: 105.1756 cm^3
• 极化性: 39.286057 Å^3
• 极化表面积: 107.69 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: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.98
• 极化表面积: 108.86 Å^2
• 可自由旋转的化学键: 7