({5-methanesulfonyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 595290
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2n(cnn2)C(C)C)C)CC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1nn2c(c1)CN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H25N7O2S/c1-12(2)21-11-16-17-15(21)10-19(3)8-13-7-14-9-20(25(4,23)24)5-6-22(14)18-13/h7,11-12H,5-6,8-10H2,1-4H3
• InChIKey: FDKOEWHCQTUWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5251492
• LogD (pH = 7.4): -1.4494973
• Log P: -1.4484425
• 摩尔折射率: 108.48 cm^3
• 极化性: 37.169064 Å^3
• 极化表面积: 89.15 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: 6
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.75
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5