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

• ChemBase编号: 408443
• 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)c2cc(Cl)ccc2)cc(n1)C(=O)NCCO
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCO)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O3/c1-2-7-23-15(12-4-3-5-13(19)9-12)11-22-10-14(17(25)20-6-8-24)21-16(22)18(23)26/h2-5,9-11,24H,1,6-8H2,(H,20,25)
• InChIKey: WBVCNAQCEIZEMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902218
• 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: 36.793137 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: 1.61
• LOG S: -3.29
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6