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

• ChemBase编号: 620556
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-5-14-19-11(2)15(26-14)16(24)18-9-12-8-13-10-22(17(25)21(3)4)6-7-23(13)20-12/h8H,5-7,9-10H2,1-4H3,(H,18,24)
• InChIKey: JJVAEERRJFRRNT-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}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-({[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8712239
• LogD (pH = 7.4): -0.87119615
• Log P: -0.8711956
• 摩尔折射率: 106.4654 cm^3
• 极化性: 35.53489 Å^3
• 极化表面积: 96.5 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.31
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4