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

• ChemBase编号: 331615
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(nc(c1)CNC(=O)c1cc(no1)CC(C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)7-13-9-16(27-21-13)17(25)19-10-14-8-15-11-23(18(26)22(3)4)5-6-24(15)20-14/h8-9,12H,5-7,10-11H2,1-4H3,(H,19,25)
• InChIKey: OWRHOUQECOYLAX-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}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 2-({[(3-isobutylisoxazol-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: 11.300729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15995243
• LogD (pH = 7.4): 0.15993272
• Log P: 0.15998143
• 摩尔折射率: 111.9069 cm^3
• 极化性: 37.436295 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: -0.01
• LOG S: -3.23
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5