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

• ChemBase编号: 470292
• 分子式: C16H14ClFN4O
• 平均质量: 332.7599632
• 单一同位素质量: 332.08401699
• SMILES: n1(c(nc(n1)C1CC1)Cc1onc(c1)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: Cc1noc(c1)Cc1nc(nn1c1cccc(c1F)Cl)C1CC1
• InChI: InChI=1S/C16H14ClFN4O/c1-9-7-11(23-21-9)8-14-19-16(10-5-6-10)20-22(14)13-4-2-3-12(17)15(13)18/h2-4,7,10H,5-6,8H2,1H3
• InChIKey: RUZYWDYCCCMQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole
• 别名: 1-(3-chloro-2-fluorophenyl)-3-cyclopropyl-5-[(3-methylisoxazol-5-yl)methyl]-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): 3.816708
• LogD (pH = 7.4): 3.8167703
• Log P: 3.816771
• 摩尔折射率: 85.7122 cm^3
• 极化性: 31.978596 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: 3.37
• LOG S: -4.5
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4