4-{3-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 734458
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H15FN4O/c19-15-6-4-13(5-7-15)17-8-9-23(17)18(24)14-2-1-3-16(10-14)22-11-20-21-12-22/h1-7,10-12,17H,8-9H2
• InChIKey: UEVTYIGRCGSZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-1,2,4-triazole
• 别名: 4-(3-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}phenyl)-4H-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): 1.8891922
• LogD (pH = 7.4): 1.8893263
• Log P: 1.889328
• 摩尔折射率: 100.49 cm^3
• 极化性: 33.412193 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3