6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-8-oxo-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 858242
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: n1(c(cn2c(nc(c2)C(=O)N(CC)CCC)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: CCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)CC
• InChI: InChI=1S/C22H25ClN4O2/c1-3-11-25(4-2)21(28)18-13-26-14-19(16-7-5-6-8-17(16)23)27(12-15-9-10-15)22(29)20(26)24-18/h5-8,13-15H,3-4,9-12H2,1-2H3
• InChIKey: UNXANRUXYMDPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-8-oxo-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-8-oxo-N-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-ethyl-8-oxo-N-propyl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5432365
• LogD (pH = 7.4): 3.5432365
• Log P: 3.5432365
• 摩尔折射率: 114.618 cm^3
• 极化性: 43.014748 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.06
• LOG S: -4.82
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7