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

• ChemBase编号: 666118
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1cccc(c1)OC)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O3/c1-23(15-20(25)27-3)13-17-14-24(18-9-5-4-6-10-18)22-21(17)16-8-7-11-19(12-16)26-2/h4-12,14H,13,15H2,1-3H3
• InChIKey: LLMNZZYJYSSPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.698183
• LogD (pH = 7.4): 3.4714808
• Log P: 3.499743
• 摩尔折射率: 105.0435 cm^3
• 极化性: 42.396458 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 3.87
• LOG S: -3.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6