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

• ChemBase编号: 541137
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: Clc1cccc(c1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)NC1CCC1
• InChI: InChI=1S/C21H21ClN4O2/c22-15-4-1-3-14(9-15)18-12-25-11-17(20(27)23-16-5-2-6-16)24-19(25)21(28)26(18)10-13-7-8-13/h1,3-4,9,11-13,16H,2,5-8,10H2,(H,23,27)
• InChIKey: IMQIPVCRRQPIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9935553
• LogD (pH = 7.4): 2.9935553
• Log P: 2.9935555
• 摩尔折射率: 107.5123 cm^3
• 极化性: 40.450245 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.7
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5