1-[3-(pyridin-2-yl)azetidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 464744
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H16N6O/c24-17(22-10-14(11-22)16-3-1-2-8-18-16)9-13-4-6-15(7-5-13)23-12-19-20-21-23/h1-8,12,14H,9-11H2
• InChIKey: DIUGQTPHOOTHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 2-(1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}azetidin-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86193115
• LogD (pH = 7.4): 0.89447314
• Log P: 0.89490545
• 摩尔折射率: 90.6369 cm^3
• 极化性: 34.03846 Å^3
• 极化表面积: 76.8 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: 0.35
• LOG S: -1.84
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4