3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 346275
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)C1CC1)c1noc(c1)C
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1c1noc(c1)C)C1CC1
• InChI: InChI=1S/C18H20N4O/c1-3-13-4-6-14(7-5-13)11-22-18(16-10-12(2)23-21-16)19-17(20-22)15-8-9-15/h4-7,10,15H,3,8-9,11H2,1-2H3
• InChIKey: SIORIZYBQQCNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(4-ethylbenzyl)-5-(5-methylisoxazol-3-yl)-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): 4.6044254
• LogD (pH = 7.4): 4.6044283
• Log P: 4.6044283
• 摩尔折射率: 111.7352 cm^3
• 极化性: 33.961636 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.93
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5