methyl 4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 342556
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(c(cn1)C(NCc1ccc(C(=O)OC)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C22H25N3O3/c1-15(23-13-17-5-7-18(8-6-17)22(26)28-4)21-14-24-25(16(21)2)19-9-11-20(27-3)12-10-19/h5-12,14-15,23H,13H2,1-4H3
• InChIKey: SMTXMAWQAGDION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0746306
• LogD (pH = 7.4): 2.7760696
• Log P: 3.8038282
• 摩尔折射率: 110.3373 cm^3
• 极化性: 42.74369 Å^3
• 极化表面积: 65.38 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.06
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6