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

• ChemBase编号: 758215
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c(c(cn1)C(NCc1cc(C(=O)C)ccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(23-13-18-6-5-7-19(12-18)17(3)26)22-14-24-25(16(22)2)20-8-10-21(27-4)11-9-20/h5-12,14-15,23H,13H2,1-4H3
• InChIKey: OCHGJCUGDLRCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}ethanone
• 别名: 1-{3-[({1-[1-(4-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6583556
• LogD (pH = 7.4): 2.3680027
• Log P: 3.3579988
• 摩尔折射率: 108.7148 cm^3
• 极化性: 42.077473 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6