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

• ChemBase编号: 472581
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2n(C(C(=O)N(C)C)c3ccccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(C(n1ccnc1c1nn2c(c1)CNCC2)c1ccccc1)N(C)C
• InChI: InChI=1S/C19H22N6O/c1-23(2)19(26)17(14-6-4-3-5-7-14)24-10-9-21-18(24)16-12-15-13-20-8-11-25(15)22-16/h3-7,9-10,12,17,20H,8,11,13H2,1-2H3
• InChIKey: IWNDLUIAPIAVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0803782
• LogD (pH = 7.4): 0.7107922
• Log P: 1.2785797
• 摩尔折射率: 120.7571 cm^3
• 极化性: 38.62879 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: -0.52
• LOG S: -2.62
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4