5-chloro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-sulfonamide

• ChemBase编号: 684981
• 分子式: C12H17ClN6O2S
• 平均质量: 344.82038
• 单一同位素质量: 344.08222249
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CNCC3)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)NCc1nn2c(c1)CNCC2)Cl)C
• InChI: InChI=1S/C12H17ClN6O2S/c1-8-11(12(13)18(2)16-8)22(20,21)15-6-9-5-10-7-14-3-4-19(10)17-9/h5,14-15H,3-4,6-7H2,1-2H3
• InChIKey: PUDDROVFHLDULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazole-4-sulfonamide
• 别名: 5-chloro-1,3-dimethyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.158463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8598037
• LogD (pH = 7.4): -1.2735054
• Log P: -1.167607
• 摩尔折射率: 105.5637 cm^3
• 极化性: 32.50898 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.42
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3