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

• ChemBase编号: 517873
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-3-8-23-15(12-6-5-7-13(19)9-12)11-22-10-14(17(24)20-4-2)21-16(22)18(23)25/h3,5-7,9-11H,1,4,8H2,2H3,(H,20,24)
• InChIKey: XRRSSFLECFUVMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.138126 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.946753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3909028
• LogD (pH = 7.4): 2.3909025
• Log P: 2.3909028
• 摩尔折射率: 97.6694 cm^3

Provided by Chembridge

• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.06