2-{3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}acetamide

• ChemBase编号: 344273
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(ncc(c1)CN(Cc1cc(OCC(=O)N)ccc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cccc(c1)OCC(=O)N)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-24(11-15-3-2-4-19(9-15)27-14-20(22)26)12-16-10-23-25(13-16)18-7-5-17(21)6-8-18/h2-10,13H,11-12,14H2,1H3,(H2,22,26)
• InChIKey: JTWQQOPKMPOEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]phenoxy}acetamide
• 别名: 2-(3-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.589889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24343899
• LogD (pH = 7.4): 1.9351692
• Log P: 2.3810055
• 摩尔折射率: 102.1614 cm^3
• 极化性: 39.26271 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 8