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

• ChemBase编号: 714274
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(ncnn1C)C(NCc1c(c(c(cc1C)C)CO)C)CC(C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC(c1ncnn1C)CC(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-12(2)7-18(19-21-11-22-23(19)6)20-9-16-13(3)8-14(4)17(10-24)15(16)5/h8,11-12,18,20,24H,7,9-10H2,1-6H3
• InChIKey: QIXKRMNHWZWNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6137877
• LogD (pH = 7.4): 3.26781
• Log P: 3.6663635
• 摩尔折射率: 111.4301 cm^3
• 极化性: 37.93105 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.6
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7