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

• ChemBase编号: 334318
• 分子式: C16H13FN6O
• 平均质量: 324.3124232
• 单一同位素质量: 324.11348729
• SMILES: c1(nnn(c1)Cc1noc(c1)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)Cc1noc(c1)C)n1cccn1
• InChI: InChI=1S/C16H13FN6O/c1-11-7-13(20-24-11)9-22-10-15(19-21-22)14-8-12(17)3-4-16(14)23-6-2-5-18-23/h2-8,10H,9H2,1H3
• InChIKey: UHXAJBRDHFKCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3-triazole
• 别名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-[(5-methylisoxazol-3-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6518114
• LogD (pH = 7.4): 2.6518772
• Log P: 2.6518779
• 摩尔折射率: 97.3428 cm^3
• 极化性: 33.062256 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.92
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4