2-fluoro-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzene-1-sulfonamide

• ChemBase编号: 611878
• 分子式: C14H12FN3O2S
• 平均质量: 305.3273832
• 单一同位素质量: 305.06342586
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCc1c2n(nc1)cccc2
• Canonical SMILES: Fc1ccccc1S(=O)(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H12FN3O2S/c15-12-5-1-2-7-14(12)21(19,20)17-10-11-9-16-18-8-4-3-6-13(11)18/h1-9,17H,10H2
• InChIKey: NLDFHGRQAFJWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzenesulfonamide
• 别名: 2-fluoro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.684928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1997573
• LogD (pH = 7.4): 2.1806567
• Log P: 2.200065
• 摩尔折射率: 87.8615 cm^3
• 极化性: 30.342232 Å^3
• 极化表面积: 63.47 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.15
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 3