1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 384177
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c12n(nc(c1)CN(CC)C)CCN(C2)C(=O)CSc1oc(nn1)CC
• Canonical SMILES: CCN(Cc1cc2n(n1)CCN(C2)C(=O)CSc1nnc(o1)CC)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-14-17-18-16(24-14)25-11-15(23)21-6-7-22-13(10-21)8-12(19-22)9-20(3)5-2/h8H,4-7,9-11H2,1-3H3
• InChIKey: NLVFSYDKFTUBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: N-[(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 18.63508
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7636428
• LogD (pH = 7.4): -0.14781827
• Log P: 0.17829816
• 摩尔折射率: 110.3248 cm^3
• 极化性: 37.158783 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.19
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7