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

• ChemBase编号: 566791
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCCO
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCO)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O3/c1-2-8-23-15(12-5-3-4-6-13(12)19)11-22-10-14(17(25)20-7-9-24)21-16(22)18(23)26/h2-6,10-11,24H,1,7-9H2,(H,20,25)
• InChIKey: NXOZFNZCZDFQEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3439927
• LogD (pH = 7.4): 1.3439926
• Log P: 1.3439927
• 摩尔折射率: 99.2131 cm^3
• 极化性: 36.80203 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6