N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 392703
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)CCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-4-5-14-9-15(20-26-14)16(24)18-10-12-8-13-11-22(17(25)21(2)3)6-7-23(13)19-12/h8-9H,4-7,10-11H2,1-3H3,(H,18,24)
• InChIKey: RFFNWNRRGRHZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N,N-dimethyl-2-({[(5-propylisoxazol-3-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.231819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22896153
• LogD (pH = 7.4): 0.22898322
• Log P: 0.22898923
• 摩尔折射率: 107.5641 cm^3
• 极化性: 35.610695 Å^3
• 极化表面积: 96.5 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.0
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5