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

• ChemBase编号: 431801
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-15-7-12(11-25-15)16(23)18-9-13-8-14-10-21(17(24)20(2)3)5-6-22(14)19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,23)
• InChIKey: CAFUFPFKUHXDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.920459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1827849
• LogD (pH = 7.4): 1.1828122
• Log P: 1.1828126
• 摩尔折射率: 108.9055 cm^3
• 极化性: 36.396362 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4