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

• ChemBase编号: 767443
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2cc(Cl)ccc2)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC1CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H23ClN4O2/c1-14(2)8-9-27-19(16-4-3-5-17(23)10-16)13-26-12-18(25-20(26)22(27)29)21(28)24-11-15-6-7-15/h3-5,8,10,12-13,15H,6-7,9,11H2,1-2H3,(H,24,28)
• InChIKey: WSFGQNBPBLEIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4446683
• LogD (pH = 7.4): 3.4446683
• Log P: 3.4446683
• 摩尔折射率: 114.8183 cm^3
• 极化性: 42.760868 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.68
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6