4-[1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carbonyl]morpholine

• ChemBase编号: 516368
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(n1)CC(C)C)c1c(ccc(c1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cc1nn(c(n1)C(=O)N1CCOCC1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)11-17-20-18(19(24)22-7-9-25-10-8-22)23(21-17)16-12-14(3)5-6-15(16)4/h5-6,12-13H,7-11H2,1-4H3
• InChIKey: HFNUGUCACLRVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carbonyl]morpholine
• IUPAC传统名: 4-[2-(2,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carbonyl]morpholine
• 别名: 4-{[1-(2,5-dimethylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5641289
• LogD (pH = 7.4): 3.564129
• Log P: 3.564129
• 摩尔折射率: 99.5006 cm^3
• 极化性: 37.510757 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4