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

• ChemBase编号: 829479
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12n(nc(c1)CNC(=O)c1sccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccs1)N(C)C
• InChI: InChI=1S/C15H19N5O2S/c1-18(2)15(22)19-5-6-20-12(10-19)8-11(17-20)9-16-14(21)13-4-3-7-23-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,21)
• InChIKey: HYBXVKXRXRIAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9627905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22479488
• LogD (pH = 7.4): 0.22482204
• Log P: 0.22482249
• 摩尔折射率: 99.1093 cm^3
• 极化性: 32.819557 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.2
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3