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

• ChemBase编号: 371637
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)Cc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1Cc1nc(nn1c1ccccc1)C1CC1)C
• InChI: InChI=1S/C17H18N4O/c1-11-15(12(2)22-20-11)10-16-18-17(13-8-9-13)19-21(16)14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3
• InChIKey: VWWFEHKFLXDKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-phenyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[(3,5-dimethylisoxazol-4-yl)methyl]-1-phenyl-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): 3.3863692
• LogD (pH = 7.4): 3.386508
• Log P: 3.3865097
• 摩尔折射率: 85.9632 cm^3
• 极化性: 32.098316 Å^3
• 极化表面积: 56.74 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: 2.67
• LOG S: -3.62
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4