4-{1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 635554
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2cc(C(=O)N3CC(C3)c3ccncc3)no2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H17N5O2/c1-11-14(8-19-21(11)2)16-7-15(20-24-16)17(23)22-9-13(10-22)12-3-5-18-6-4-12/h3-8,13H,9-10H2,1-2H3
• InChIKey: YVBIOBTWYXTDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]azetidin-3-yl}pyridine
• 别名: 4-(1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38575464
• LogD (pH = 7.4): 0.4984689
• Log P: 0.5001717
• 摩尔折射率: 100.3175 cm^3
• 极化性: 33.948917 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -0.59
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3