1-{3-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 475296
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: n1(c(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H21F2N3O/c1-13(24-11-16-5-4-6-17(9-16)15(3)27)19-12-25-26(14(19)2)21-8-7-18(22)10-20(21)23/h4-10,12-13,24H,11H2,1-3H3
• InChIKey: HYOJDFKTIFXSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone
• 别名: 1-{3-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.10273
• LogD (pH = 7.4): 2.8127046
• Log P: 3.801074
• 摩尔折射率: 102.6844 cm^3
• 极化性: 38.853493 Å^3
• 极化表面积: 46.92 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.38
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6