(3E)-1-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)pent-3-en-1-one

• ChemBase编号: 602918
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(nc(c1)CN(Cc1cc3c(non3)cc1)C)CCN(C2)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCn2c(C1)cc(n2)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C20H24N6O2/c1-3-4-5-20(27)25-8-9-26-17(14-25)11-16(21-26)13-24(2)12-15-6-7-18-19(10-15)23-28-22-18/h3-4,6-7,10-11H,5,8-9,12-14H2,1-2H3/b4-3+
• InChIKey: TXISZYDXLGKANP-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)pent-3-en-1-one
• IUPAC传统名: (3E)-1-(2-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)pent-3-en-1-one
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl({5-[(3E)-3-pentenoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36815292
• LogD (pH = 7.4): 1.5546008
• Log P: 1.6429892
• 摩尔折射率: 119.3392 cm^3
• 极化性: 41.384525 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6