1-ethyl-3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-4-sulfonamide

• ChemBase编号: 828487
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(S(=O)(=O)NCc2c3n(nc2)cccc3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C14H17N5O2S/c1-3-18-10-14(11(2)17-18)22(20,21)16-9-12-8-15-19-7-5-4-6-13(12)19/h4-8,10,16H,3,9H2,1-2H3
• InChIKey: ZTUUGGBVTRPCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrazole-4-sulfonamide
• 别名: 1-ethyl-3-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.061644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9732065
• LogD (pH = 7.4): 0.96511424
• Log P: 0.9734011
• 摩尔折射率: 105.8886 cm^3
• 极化性: 32.859283 Å^3
• 极化表面积: 81.29 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.85
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4