2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 774054
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-11(2)14-8-15(19(3)18-14)16(21)20-9-12(10-20)13-6-4-5-7-17-13/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: FIULXFLDNPUFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-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): 1.5670218
• LogD (pH = 7.4): 1.599636
• Log P: 1.6000692
• 摩尔折射率: 92.2244 cm^3
• 极化性: 30.673687 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.44
• LOG S: -0.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3