methyl 6-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 601502
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2n(c3cc4c(N(C(=O)OC)CCC4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N6O2/c1-28-20(27)25-8-2-3-14-11-15(4-5-18(14)25)24-9-7-22-19(24)17-12-16-13-21-6-10-26(16)23-17/h4-5,7,9,11-12,21H,2-3,6,8,10,13H2,1H3
• InChIKey: RGZLINXEJDNKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-3,4-dihydro-1(2H)-quinolinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24520837
• LogD (pH = 7.4): 1.5203182
• Log P: 2.0872407
• 摩尔折射率: 136.309 cm^3
• 极化性: 41.098694 Å^3
• 极化表面积: 77.21 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.61
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3