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

• ChemBase编号: 724478
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2n(c3ccc(CC(=O)N4CCCC4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H24N6O/c28-20(25-9-1-2-10-25)13-16-3-5-17(6-4-16)26-11-8-23-21(26)19-14-18-15-22-7-12-27(18)24-19/h3-6,8,11,14,22H,1-2,7,9-10,12-13,15H2
• InChIKey: CPUXPNFCYXOLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-(1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76678634
• LogD (pH = 7.4): 0.99874854
• Log P: 1.5656712
• 摩尔折射率: 139.2601 cm^3
• 极化性: 42.268085 Å^3
• 极化表面积: 67.98 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: 0.97
• LOG S: -2.77
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4