{[5-(ethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 838030
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(CCc2ncccc2)C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCn2c(C1)cc(n2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C17H25N5O2S/c1-3-25(23,24)21-10-11-22-17(14-21)12-16(19-22)13-20(2)9-7-15-6-4-5-8-18-15/h4-6,8,12H,3,7,9-11,13-14H2,1-2H3
• InChIKey: CGFAFNMQYRXQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(ethanesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[5-(ethanesulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[5-(ethylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6736783
• LogD (pH = 7.4): -0.1018759
• Log P: 0.17006312
• 摩尔折射率: 108.8106 cm^3
• 极化性: 38.445183 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6