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

• ChemBase编号: 522951
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2n(c3cc(N4C(=O)CCC4)c(cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C1CCCN1c1cc(ccc1C)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c1-14-4-5-15(12-18(14)25-8-2-3-19(25)27)24-9-7-22-20(24)17-11-16-13-21-6-10-26(16)23-17/h4-5,7,9,11-12,21H,2-3,6,8,10,13H2,1H3
• InChIKey: FKYZONKHCLGFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-{2-methyl-5-[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): -0.60849714
• LogD (pH = 7.4): 1.1569949
• Log P: 1.7239168
• 摩尔折射率: 134.7113 cm^3
• 极化性: 40.335835 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: 0.95
• LOG S: -2.65
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3