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

• ChemBase编号: 593322
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18(2)25(13-14-27-3)16-20-17-26(21-10-6-5-7-11-21)24-23(20)19-9-8-12-22(15-19)28-4/h5-12,15,17-18H,13-14,16H2,1-4H3
• InChIKey: CTIDIGRJCXRIRU-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})(propan-2-yl)amine
• IUPAC传统名: isopropyl(2-methoxyethyl){[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amine
• 别名: N-(2-methoxyethyl)-N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4089057
• LogD (pH = 7.4): 3.009223
• Log P: 4.602273
• 摩尔折射率: 114.4007 cm^3
• 极化性: 46.061043 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: 4.76
• LOG S: -3.74
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6