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

• ChemBase编号: 391578
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2n(C3CC(=O)N(C3)c3ccc(cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O/c1-14-2-4-15(5-3-14)25-13-17(11-19(25)27)24-8-7-22-20(24)18-10-16-12-21-6-9-26(16)23-18/h2-5,7-8,10,17,21H,6,9,11-13H2,1H3
• InChIKey: RSLWITYAWXGGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.116907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73571664
• LogD (pH = 7.4): 1.0706507
• Log P: 1.638785
• 摩尔折射率: 123.6186 cm^3
• 极化性: 39.65687 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: -0.13
• LOG S: -3.04
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3