3-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 581392
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H20N4O/c1-3-7-20-12(2)15(9-18-20)16(21)19-10-14(11-19)13-5-4-6-17-8-13/h4-6,8-9,14H,3,7,10-11H2,1-2H3
• InChIKey: OAFRXVMSQKYKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 摩尔折射率: 93.5064 cm^3
• 极化性: 30.673763 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9772137
• LogD (pH = 7.4): 1.0606753
• Log P: 1.0618799

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.28