methyl 2-{3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetate

• ChemBase编号: 551591
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(c(c(cn1)C(NCc1cn(c2c1cccc2)CC(=O)OC)C)C)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC(c1cnn(c1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H28N4O3/c1-17(23-14-27-29(18(23)2)20-9-11-21(31-3)12-10-20)26-13-19-15-28(16-25(30)32-4)24-8-6-5-7-22(19)24/h5-12,14-15,17,26H,13,16H2,1-4H3
• InChIKey: JDFPWVHGABWCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetate
• IUPAC传统名: methyl 2-{3-[({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]indol-1-yl}acetate
• 别名: methyl {3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7709821
• LogD (pH = 7.4): 2.3227258
• Log P: 3.7466667
• 摩尔折射率: 125.1489 cm^3
• 极化性: 49.835903 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.2
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7