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

• ChemBase编号: 848399
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c3c(nccc3)ccc2C)ccn1
• Canonical SMILES: Cc1ccc2c(c1Cn1ccnc1c1nn3c(c1)CNCC3)cccn2
• InChI: InChI=1S/C20H20N6/c1-14-4-5-18-16(3-2-6-22-18)17(14)13-25-9-8-23-20(25)19-11-15-12-21-7-10-26(15)24-19/h2-6,8-9,11,21H,7,10,12-13H2,1H3
• InChIKey: HHZHYCPEHBZQJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16035452
• LogD (pH = 7.4): 2.0499537
• Log P: 2.6193066
• 摩尔折射率: 122.2741 cm^3
• 极化性: 40.23846 Å^3
• 极化表面积: 60.56 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: 0.49
• LOG S: -1.12
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3