N,N-dimethyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]propanamide

• ChemBase编号: 587018
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(c3c(CCC(=O)N(C)C)cccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(N(C)C)CCc1ccccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-24(2)19(27)8-7-15-5-3-4-6-18(15)25-11-10-22-20(25)17-13-16-14-21-9-12-26(16)23-17/h3-6,10-11,13,21H,7-9,12,14H2,1-2H3
• InChIKey: CEGGZKBNXKQSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]propanamide
• 别名: N,N-dimethyl-3-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7277936
• LogD (pH = 7.4): 1.0375246
• Log P: 1.6044425
• 摩尔折射率: 136.3201 cm^3
• 极化性: 41.158714 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5