2-(4-{3-[(4-fluorophenyl)methoxy]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase编号: 425255
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1(ncc(c1)c1cc(OCc2ccc(F)cc2)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cccc(c1)OCc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c1-21-19(24)12-23-11-16(10-22-23)15-3-2-4-18(9-15)25-13-14-5-7-17(20)8-6-14/h2-11H,12-13H2,1H3,(H,21,24)
• InChIKey: XPFCZNLBEKZBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(4-fluorophenyl)methoxy]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC传统名: 2-(4-{3-[(4-fluorophenyl)methoxy]phenyl}pyrazol-1-yl)-N-methylacetamide
• 别名: 2-(4-{3-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.159155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6525059
• LogD (pH = 7.4): 2.6525512
• Log P: 2.652552
• 摩尔折射率: 104.1933 cm^3
• 极化性: 36.5708 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6