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

• ChemBase编号: 352181
• 分子式: C12H17N5O3S
• 平均质量: 311.36008
• 单一同位素质量: 311.10521043
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C12H17N5O3S/c1-8-12(9(2)20-16-8)21(18,19)14-6-10-5-11-7-13-3-4-17(11)15-10/h5,13-14H,3-4,6-7H2,1-2H3
• InChIKey: DAVRCZRSWONPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.416174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.049055
• LogD (pH = 7.4): -1.4216816
• Log P: -1.2478215
• 摩尔折射率: 88.4461 cm^3
• 极化性: 29.733437 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: -1.38
• LOG S: 0.51
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 3