ethyl 2-({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 398140
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C20H23N3O3/c1-4-26-19(24)13-23(2)12-17-11-21-22-20(17)16-6-5-15-10-18(25-3)8-7-14(15)9-16/h5-11H,4,12-13H2,1-3H3,(H,21,22)
• InChIKey: MLFHQKYPXYTVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• 别名: ethyl N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.460023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.21373
• LogD (pH = 7.4): 3.0322533
• Log P: 3.064393
• 摩尔折射率: 101.568 cm^3
• 极化性: 41.479046 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.38
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5