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

• ChemBase编号: 632722
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-3-4-12-9-14(17(2)16-12)15(20)19-10-13(11-19)18-5-7-21-8-6-18/h9,13H,3-8,10-11H2,1-2H3
• InChIKey: LGZNJHMTHHRDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-(2-methyl-5-propylpyrazole-3-carbonyl)azetidin-3-yl]morpholine
• 别名: 4-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-azetidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37727004
• LogD (pH = 7.4): 0.5806405
• Log P: 0.5839603
• 摩尔折射率: 92.3249 cm^3
• 极化性: 30.857584 Å^3
• 极化表面积: 50.6 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: -1.1
• LOG S: -1.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4