(2-methoxyethyl)(methyl){[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amine

• ChemBase编号: 752258
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1nc(nn1c1ccccc1)C(C)C)C
• InChI: InChI=1S/C16H24N4O/c1-13(2)16-17-15(12-19(3)10-11-21-4)20(18-16)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
• InChIKey: IAYAMGLKJAWKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl){[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)methyl](2-methoxyethyl)methylamine
• 别名: N-[(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0825977
• LogD (pH = 7.4): 2.9634218
• Log P: 3.0016644
• 摩尔折射率: 86.3328 cm^3
• 极化性: 33.399498 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.83
• LOG S: -2.72
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7