6-(3-chlorophenyl)-7-(cyclopropylmethyl)-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 780306
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: Clc1cccc(c1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CCCC1C
• InChI: InChI=1S/C22H23ClN4O2/c1-14-4-3-9-26(14)21(28)18-12-25-13-19(16-5-2-6-17(23)10-16)27(11-15-7-8-15)22(29)20(25)24-18/h2,5-6,10,12-15H,3-4,7-9,11H2,1H3
• InChIKey: VGSPJHSHHBHQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-2-(2-methylpyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-2-[(2-methylpyrrolidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1294708
• LogD (pH = 7.4): 3.1294708
• Log P: 3.1294708
• 摩尔折射率: 112.5566 cm^3
• 极化性: 42.285133 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.43
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4