N-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 376344
• 分子式: C15H17FN6O2S
• 平均质量: 364.3978832
• 单一同位素质量: 364.11177303
• SMILES: c1(nnn(c1)CCN(S(=O)(=O)C)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)CCN(S(=O)(=O)C)C)n1cccn1
• InChI: InChI=1S/C15H17FN6O2S/c1-20(25(2,23)24)8-9-21-11-14(18-19-21)13-10-12(16)4-5-15(13)22-7-3-6-17-22/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: XCQKCRKWXCNPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0223467
• LogD (pH = 7.4): 1.0224031
• Log P: 1.0224038
• 摩尔折射率: 102.552 cm^3
• 极化性: 36.66285 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.06
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5