1-methanesulfonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepane

• ChemBase编号: 442211
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CNCC3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C13H23N5O2S/c1-21(19,20)17-5-2-4-16(7-8-17)11-12-9-13-10-14-3-6-18(13)15-12/h9,14H,2-8,10-11H2,1H3
• InChIKey: OONNPMVBHHDSTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2367907
• LogD (pH = 7.4): -2.0793042
• Log P: -1.640188
• 摩尔折射率: 92.9261 cm^3
• 极化性: 32.408268 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.32
• LOG S: -0.66
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2