N,N-dimethyl-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethane-1-sulfonamide

• ChemBase编号: 513362
• 分子式: C13H20N6O2S
• 平均质量: 324.4019
• 单一同位素质量: 324.13684491
• SMILES: c1(nn2c(c1)CNCC2)c1n(CCS(=O)(=O)N(C)C)ccn1
• Canonical SMILES: CN(S(=O)(=O)CCn1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C13H20N6O2S/c1-17(2)22(20,21)8-7-18-5-4-15-13(18)12-9-11-10-14-3-6-19(11)16-12/h4-5,9,14H,3,6-8,10H2,1-2H3
• InChIKey: ONRNMAWJDKVBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethanesulfonamide
• 别名: N,N-dimethyl-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.263681
• LogD (pH = 7.4): -1.451741
• Log P: -0.8834756
• 摩尔折射率: 104.7141 cm^3
• 极化性: 33.180286 Å^3
• 极化表面积: 85.05 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: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -0.42
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4