1-[3-(pyridin-3-yl)azetidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 459924
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: N1(C(=O)CCn2cnnc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCn1cnnc1
• InChI: InChI=1S/C13H15N5O/c19-13(3-5-17-9-15-16-10-17)18-7-12(8-18)11-2-1-4-14-6-11/h1-2,4,6,9-10,12H,3,5,7-8H2
• InChIKey: KSDZOLXDSJCBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-yl)azetidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-yl)azetidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 3-{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3276025
• LogD (pH = 7.4): -1.2439119
• Log P: -1.2427044
• 摩尔折射率: 71.7762 cm^3
• 极化性: 26.50676 Å^3
• 极化表面积: 63.91 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: -1.01
• LOG S: -0.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4