3,3,3-trifluoro-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propane-1-sulfonamide

• ChemBase编号: 787205
• 分子式: C11H12F3N3O2S
• 平均质量: 307.2920896
• 单一同位素质量: 307.0602323
• SMILES: S(=O)(=O)(NCc1c2n(nc1)cccc2)CCC(F)(F)F
• Canonical SMILES: FC(CCS(=O)(=O)NCc1cnn2c1cccc2)(F)F
• InChI: InChI=1S/C11H12F3N3O2S/c12-11(13,14)4-6-20(18,19)16-8-9-7-15-17-5-2-1-3-10(9)17/h1-3,5,7,16H,4,6,8H2
• InChIKey: QGLWVCOOGNKQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propane-1-sulfonamide
• IUPAC传统名: 3,3,3-trifluoro-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propane-1-sulfonamide
• 别名: 3,3,3-trifluoro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.374208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3842336
• LogD (pH = 7.4): 1.3801546
• Log P: 1.3843429
• 摩尔折射率: 77.5218 cm^3
• 极化性: 26.047327 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.69
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4