(2,1,3-benzoxadiazol-5-ylmethyl)({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine

• ChemBase编号: 368273
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2cc3c(non3)cc2)C)CC1)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)S(=O)(=O)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H20N6O3S/c1-20(9-12-3-4-15-16(7-12)19-25-18-15)10-13-8-14-11-21(26(2,23)24)5-6-22(14)17-13/h3-4,7-8H,5-6,9-11H2,1-2H3
• InChIKey: AEOIZHFYVOZDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({5-methanesulfonyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[5-(methylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3629247
• LogD (pH = 7.4): -0.17779258
• Log P: -0.089723565
• 摩尔折射率: 107.9947 cm^3
• 极化性: 38.398956 Å^3
• 极化表面积: 97.36 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: 7
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.34
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4