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

• ChemBase编号: 376546
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1cccc(c1)OC)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-23(12-13-25-2)15-18-16-24(19-9-5-4-6-10-19)22-21(18)17-8-7-11-20(14-17)26-3/h4-11,14,16H,12-13,15H2,1-3H3
• InChIKey: MEZVYAGCJJPVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.003561
• LogD (pH = 7.4): 2.763883
• Log P: 3.82889
• 摩尔折射率: 105.2333 cm^3
• 极化性: 42.367455 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 3.92
• LOG S: -3.33
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6