[2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenyl]methanol

• ChemBase编号: 649844
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1cnn(c1)C)CC(C)C)C
• InChI: InChI=1S/C20H31N3O/c1-14(2)9-23(11-18-8-21-22(6)10-18)12-19-15(3)7-16(4)20(13-24)17(19)5/h7-8,10,14,24H,9,11-13H2,1-6H3
• InChIKey: QGDTVEVDGFUKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenyl]methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenyl)methanol
• 别名: [3-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8839183
• LogD (pH = 7.4): 2.4779468
• Log P: 4.084193
• 摩尔折射率: 113.8004 cm^3
• 极化性: 38.825367 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.69
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7