(2-methoxyethyl)(methyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 693500
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C21H25N3O2/c1-23(13-14-25-3)15-18-16-24(2)22-21(18)17-9-11-20(12-10-17)26-19-7-5-4-6-8-19/h4-12,16H,13-15H2,1-3H3
• InChIKey: NTRRQTBMHYGEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9687409
• LogD (pH = 7.4): 2.7230546
• Log P: 3.82889
• 摩尔折射率: 115.5526 cm^3
• 极化性: 41.638237 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.08
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8