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

• ChemBase编号: 475078
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H15FN4O/c19-15-7-5-12(6-8-15)16-9-10-23(16)18(24)14-3-1-13(2-4-14)17-20-11-21-22-17/h1-8,11,16H,9-10H2,(H,20,21,22)
• InChIKey: QNOPFBKFASLNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• 别名: 3-(4-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}phenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.439202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.044852
• LogD (pH = 7.4): 3.041067
• Log P: 3.044944
• 摩尔折射率: 100.598 cm^3
• 极化性: 33.406914 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.95
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3