3-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 504046
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2n(nc(c2)CN(CC)C)CC1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C19H24N4O3/c1-3-21(2)10-13-9-14-11-22(7-8-23(14)20-13)19(25)15-12-26-17-6-4-5-16(24)18(15)17/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: ZHMFJEBHISUPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[2-{[ethyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1779763
• LogD (pH = 7.4): 0.4378381
• Log P: 0.76394224
• 摩尔折射率: 109.937 cm^3
• 极化性: 36.843254 Å^3
• 极化表面积: 71.58 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: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.03
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4