1-ethyl-3-(4-methoxy-3-methylphenyl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 555278
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(n(nc1c1cc(c(cc1)OC)C)CC)N(C)C
• Canonical SMILES: COc1ccc(cc1C)c1nn(c(n1)N(C)C)CC
• InChI: InChI=1S/C14H20N4O/c1-6-18-14(17(3)4)15-13(16-18)11-7-8-12(19-5)10(2)9-11/h7-9H,6H2,1-5H3
• InChIKey: HDBPAYADDDPWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methoxy-3-methylphenyl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-5-(4-methoxy-3-methylphenyl)-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 1-ethyl-3-(4-methoxy-3-methylphenyl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5721276
• LogD (pH = 7.4): 3.5722237
• Log P: 3.5722249
• 摩尔折射率: 99.7015 cm^3
• 极化性: 29.223356 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4