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

• ChemBase编号: 504947
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-18(2)26(14-15-27-4)17-20-16-25(3)24-23(20)19-10-12-22(13-11-19)28-21-8-6-5-7-9-21/h5-13,16,18H,14-15,17H2,1-4H3
• InChIKey: DKWRCOKZHSAJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3865459
• LogD (pH = 7.4): 2.96573
• Log P: 4.602273
• 摩尔折射率: 124.72 cm^3
• 极化性: 45.33088 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.43
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7