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

• ChemBase编号: 592806
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1(ncnc1)C(CNCc1c(c(c(cc1C)C)CO)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCC(n1ncnc1)C)C
• InChI: InChI=1S/C16H24N4O/c1-11-5-12(2)16(8-21)14(4)15(11)7-17-6-13(3)20-10-18-9-19-20/h5,9-10,13,17,21H,6-8H2,1-4H3
• InChIKey: BJYISLCYJYJEQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.861236
• LogD (pH = 7.4): 0.42303365
• Log P: 2.2641454
• 摩尔折射率: 97.8308 cm^3
• 极化性: 32.404797 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6