1-[3-methoxy-4-(pyrrolidin-1-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 716938
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(c3cc(c(N4CCCC4)cc3)OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1cc(ccc1N1CCCC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-27-19-13-15(4-5-18(19)24-8-2-3-9-24)25-10-7-22-20(25)17-12-16-14-21-6-11-26(16)23-17/h4-5,7,10,12-13,21H,2-3,6,8-9,11,14H2,1H3
• InChIKey: RHGZBUSKMGEILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-4-(pyrrolidin-1-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[3-methoxy-4-(pyrrolidin-1-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[3-methoxy-4-(1-pyrrolidinyl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24842942
• LogD (pH = 7.4): 1.6686444
• Log P: 2.237886
• 摩尔折射率: 137.2287 cm^3
• 极化性: 41.033314 Å^3
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.16
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4