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

• ChemBase编号: 464798
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cc(oc1C)C)N(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11-7-15(12(2)25-11)16(23)18-9-13-8-14-10-21(17(24)20(3)4)5-6-22(14)19-13/h7-8H,5-6,9-10H2,1-4H3,(H,18,23)
• InChIKey: HTTRVODNHLQGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14871836
• LogD (pH = 7.4): -0.14869109
• Log P: -0.14869072
• 摩尔折射率: 105.0322 cm^3
• 极化性: 34.544292 Å^3
• 极化表面积: 83.61 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.35
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3