3,5-dimethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2-oxazole-4-sulfonamide

• ChemBase编号: 841657
• 分子式: C13H14N4O3S
• 平均质量: 306.34026
• 单一同位素质量: 306.07866133
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1c2n(nc1)cccc2
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C13H14N4O3S/c1-9-13(10(2)20-16-9)21(18,19)15-8-11-7-14-17-6-4-3-5-12(11)17/h3-7,15H,8H2,1-2H3
• InChIKey: ULYYUVGPQKMZQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.344764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7522318
• LogD (pH = 7.4): 0.71171266
• Log P: 0.75283986
• 摩尔折射率: 88.8283 cm^3
• 极化性: 30.233276 Å^3
• 极化表面积: 89.5 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: 1
• Log P: 0.99
• LOG S: -2.28
• 极化表面积: 89.5 Å^2
• 可自由旋转的化学键: 3