2-[(furan-3-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 349402
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c12n(nc(c1)CNC(=O)c1cocc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cocc1)N(C)C
• InChI: InChI=1S/C15H19N5O3/c1-18(2)15(22)19-4-5-20-13(9-19)7-12(17-20)8-16-14(21)11-3-6-23-10-11/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,16,21)
• InChIKey: LPGAVASMEZORRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-3-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(furan-3-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[(3-furoylamino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.848898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.547841
• LogD (pH = 7.4): -0.54781383
• Log P: -0.54781336
• 摩尔折射率: 94.7328 cm^3
• 极化性: 31.032558 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: -0.18
• LOG S: -2.67
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3