2-methyl-4-[methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]butan-2-ol

• ChemBase编号: 749519
• 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(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCC(O)(C)C
• InChI: InChI=1S/C23H29N3O2/c1-23(2,27)14-15-25(3)16-19-17-26(4)24-22(19)18-10-12-21(13-11-18)28-20-8-6-5-7-9-20/h5-13,17,27H,14-16H2,1-4H3
• InChIKey: DNMFDRHXKHAAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81411546
• LogD (pH = 7.4): 2.4643722
• Log P: 3.942875
• 摩尔折射率: 124.7238 cm^3
• 极化性: 45.25549 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.67
• LOG S: -4.09
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8