2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylpropan-1-ol

• ChemBase编号: 616465
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(CO)(C)C
• Canonical SMILES: OCC(NCc1c[nH]nc1c1ccc(c(c1)C)C)(C)C
• InChI: InChI=1S/C16H23N3O/c1-11-5-6-13(7-12(11)2)15-14(9-18-19-15)8-17-16(3,4)10-20/h5-7,9,17,20H,8,10H2,1-4H3,(H,18,19)
• InChIKey: YFRFUESOBCUPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylpropan-1-ol
• IUPAC传统名: 2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylpropan-1-ol
• 别名: 2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.328538
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.21470967
• LogD (pH = 7.4): 1.0922422
• Log P: 2.9027467
• 摩尔折射率: 83.1893 cm^3
• 极化性: 33.003414 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -2.33
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5