2-tert-butyl-6-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenol

• ChemBase编号: 372497
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(c(C(C)(C)C)ccc1)O)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C18H27N3O/c1-13-15(10-19-21(13)6)12-20(5)11-14-8-7-9-16(17(14)22)18(2,3)4/h7-10,22H,11-12H2,1-6H3
• InChIKey: AUFMCWBWSNXRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenol
• IUPAC传统名: 2-tert-butyl-6-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenol
• 别名: 2-tert-butyl-6-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenol

理论计算性质

Provided by Chembridge

• LOG S: -2.55
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.21

JChem

• 摩尔折射率: 103.9132 cm^3
• 极化性: 35.20118 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.455927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73602885
• LogD (pH = 7.4): 2.4929318
• Log P: 3.22993