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

• ChemBase编号: 435829
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(cnn1)C)CN(Cc1c(c(c(cc1C)C)CO)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1nncn1C)C)C
• InChI: InChI=1S/C16H24N4O/c1-11-6-12(2)15(9-21)13(3)14(11)7-19(4)8-16-18-17-10-20(16)5/h6,10,21H,7-9H2,1-5H3
• InChIKey: PQPBNXVARRLWIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46347573
• LogD (pH = 7.4): 1.5607114
• Log P: 1.6299509
• 摩尔折射率: 88.5475 cm^3
• 极化性: 32.41184 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.88
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5