3-cyclopropyl-5-(dimethyl-1,2-oxazol-4-yl)-1-(2,4-dimethylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 744383
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(nc(n1)C1CC1)c1c(cc(cc1)C)C)c1c(onc1C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(nc1c1c(C)noc1C)C1CC1
• InChI: InChI=1S/C18H20N4O/c1-10-5-8-15(11(2)9-10)22-18(16-12(3)21-23-13(16)4)19-17(20-22)14-6-7-14/h5,8-9,14H,6-7H2,1-4H3
• InChIKey: IYJAMSNYRBSDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(dimethyl-1,2-oxazol-4-yl)-1-(2,4-dimethylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(dimethyl-1,2-oxazol-4-yl)-1-(2,4-dimethylphenyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(3,5-dimethylisoxazol-4-yl)-1-(2,4-dimethylphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4233255
• LogD (pH = 7.4): 4.4233456
• Log P: 4.4233456
• 摩尔折射率: 101.9846 cm^3
• 极化性: 34.558144 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.49
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3