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

• ChemBase编号: 497772
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1(c(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H22FN3O/c1-14(23-12-17-6-4-7-18(10-17)16(3)26)21-13-24-25(15(21)2)20-9-5-8-19(22)11-20/h4-11,13-14,23H,12H2,1-3H3
• InChIKey: JWNDXRQCAICFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone
• 别名: 1-{3-[({1-[1-(3-fluorophenyl)-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): 0.9587705
• LogD (pH = 7.4): 2.6684282
• Log P: 3.6583722
• 摩尔折射率: 102.468 cm^3
• 极化性: 39.193653 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: 3.03
• LOG S: -5.1
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6