N,5-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 393634
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C20H24N6O/c1-15-6-4-5-7-19(15)26-13-16(11-21-26)12-24(3)20(27)18-10-17-14-23(2)8-9-25(17)22-18/h4-7,10-11,13H,8-9,12,14H2,1-3H3
• InChIKey: IMWZBKOEYPAQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6107713
• LogD (pH = 7.4): 2.087332
• Log P: 2.0985346
• 摩尔折射率: 117.9279 cm^3
• 极化性: 40.17223 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4