N,N-dimethyl-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide

• ChemBase编号: 637269
• 分子式: C14H22N6O2S2
• 平均质量: 370.49348
• 单一同位素质量: 370.12456597
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2nccs2)C)CC1)N(C)C
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22N6O2S2/c1-17(2)24(21,22)19-5-6-20-13(10-19)8-12(16-20)9-18(3)11-14-15-4-7-23-14/h4,7-8H,5-6,9-11H2,1-3H3
• InChIKey: KJTRQNZOGPDSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• 别名: N,N-dimethyl-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9104139
• LogD (pH = 7.4): -0.71955657
• Log P: -0.7164893
• 摩尔折射率: 105.0214 cm^3
• 极化性: 36.944073 Å^3
• 极化表面积: 74.57 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: 0
• Log P: -0.95
• LOG S: -1.39
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4