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

• ChemBase编号: 468486
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(C1CC1)C1CC1)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O2/c1-2-11-28-19(16-5-3-4-6-17(16)24)13-27-12-18(25-21(27)23(28)30)22(29)26-20(14-7-8-14)15-9-10-15/h2-6,12-15,20H,1,7-11H2,(H,26,29)
• InChIKey: YFJVRKPAAQOWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6550164
• LogD (pH = 7.4): 3.6550164
• Log P: 3.6550164
• 摩尔折射率: 116.475 cm^3
• 极化性: 43.885136 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.26
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 7