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

• ChemBase编号: 380207
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1noc(c1)C)N(C)C
• InChI: InChI=1S/C15H20N6O3/c1-10-6-13(18-24-10)14(22)16-8-11-7-12-9-20(15(23)19(2)3)4-5-21(12)17-11/h6-7H,4-5,8-9H2,1-3H3,(H,16,22)
• InChIKey: SCMXTWQRYQFPEB-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-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methylisoxazol-3-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.250108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7381295
• LogD (pH = 7.4): -0.7381076
• Log P: -0.73810184
• 摩尔折射率: 98.4391 cm^3
• 极化性: 31.960468 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.89
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3