5-methyl-1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 408798
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2n(c3ccc(N4C(=O)CCC4C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c1-14-2-7-19(27)26(14)16-5-3-15(4-6-16)24-10-9-22-20(24)18-12-17-13-21-8-11-25(17)23-18/h3-6,9-10,12,14,21H,2,7-8,11,13H2,1H3
• InChIKey: FQWQJZXZGHYODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]pyrrolidin-2-one
• 别名: 5-methyl-1-{4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70538604
• LogD (pH = 7.4): 1.0601478
• Log P: 1.6270704
• 摩尔折射率: 134.0889 cm^3
• 极化性: 40.4132 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3