(2,4,6-trimethyl-3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)methanol

• ChemBase编号: 531096
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1[nH]ncc1)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1[nH]ncc1)C)C
• InChI: InChI=1S/C16H23N3O/c1-11-7-12(2)16(10-20)13(3)15(11)9-19(4)8-14-5-6-17-18-14/h5-7,20H,8-10H2,1-4H3,(H,17,18)
• InChIKey: WTNLTBDELYWLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)methanol
• 别名: (2,4,6-trimethyl-3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.994641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45168677
• LogD (pH = 7.4): 2.1579783
• Log P: 2.6362152
• 摩尔折射率: 84.7177 cm^3
• 极化性: 31.529999 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.15
• LOG S: -2.02
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5