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

• ChemBase编号: 828773
• 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)c2ccncc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H20N4O/c1-3-8-20-12(2)15(9-18-20)16(21)19-10-14(11-19)13-4-6-17-7-5-13/h4-7,9,14H,3,8,10-11H2,1-2H3
• InChIKey: WMCXTVQBHGRTSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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): 0.94750655
• LogD (pH = 7.4): 1.0601776
• Log P: 1.0618799
• 摩尔折射率: 93.5064 cm^3
• 极化性: 30.673574 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 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
• 极化表面积: 51.02 Å^2