N,N-dimethyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 571630
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1NCc1nn2c(c1)CN(C(=O)N(C)C)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1onc(n1)c1ccccc1)N(C)C
• InChI: InChI=1S/C18H21N7O2/c1-23(2)18(26)24-8-9-25-15(12-24)10-14(21-25)11-19-17-20-16(22-27-17)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: BLFXDEPGMQKMAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.483941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7684593
• LogD (pH = 7.4): 1.7357651
• Log P: 1.7689267
• 摩尔折射率: 123.9386 cm^3
• 极化性: 37.782604 Å^3
• 极化表面积: 92.32 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: 1.07
• LOG S: -2.79
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4