(furan-3-ylmethyl)(methyl){[5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 720112
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2cocc2)C)CC1)C(C)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)S(=O)(=O)C(C)C)Cc1cocc1
• InChI: InChI=1S/C16H24N4O3S/c1-13(2)24(21,22)19-5-6-20-16(11-19)8-15(17-20)10-18(3)9-14-4-7-23-12-14/h4,7-8,12-13H,5-6,9-11H2,1-3H3
• InChIKey: HOOFENSLHBBJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16847216
• LogD (pH = 7.4): 0.73725766
• Log P: 0.7782607
• 摩尔折射率: 103.8463 cm^3
• 极化性: 36.306778 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.64
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5