4-({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase编号: 381268
• 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(CCC(O)(C)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-23(2,27)13-14-25(3)16-19-17-26(20-10-6-5-7-11-20)24-22(19)18-9-8-12-21(15-18)28-4/h5-12,15,17,27H,13-14,16H2,1-4H3
• InChIKey: RZPZJASFEVYYIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83915997
• LogD (pH = 7.4): 2.5051138
• Log P: 3.942875
• 摩尔折射率: 114.4045 cm^3
• 极化性: 45.98505 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: 3.69
• LOG S: -4.11
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8