3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 622681
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H17N5O/c1-10-16-13(18-17-10)4-5-14(20)19-8-12(9-19)11-3-2-6-15-7-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,16,17,18)
• InChIKey: HYIPVDDAONCXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 9.131281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05041342
• LogD (pH = 7.4): 0.12751795
• Log P: 0.13650244
• 摩尔折射率: 75.7444 cm^3
• 极化性: 28.255894 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.62
• LOG S: -0.66
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4