3-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 862113
• 分子式: C14H15ClN4O
• 平均质量: 290.7481
• 单一同位素质量: 290.0934388
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C14H15ClN4O/c1-9-12(15)13(17-18(9)2)14(20)19-7-11(8-19)10-4-3-5-16-6-10/h3-6,11H,7-8H2,1-2H3
• InChIKey: XPYNLDXMKBIKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0878215
• LogD (pH = 7.4): 1.1712404
• Log P: 1.1724446
• 摩尔折射率: 88.6666 cm^3
• 极化性: 28.947027 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2