4-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 346096
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)c1ccncc1)CC(C)C
• InChI: InChI=1S/C18H24N4O/c1-4-22-17(10-16(20-22)9-13(2)3)18(23)21-11-15(12-21)14-5-7-19-8-6-14/h5-8,10,13,15H,4,9,11-12H2,1-3H3
• InChIKey: KWIHOZOILXQZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(1-ethyl-3-isobutyl-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): 1.7088826
• LogD (pH = 7.4): 1.8215884
• Log P: 1.8232911
• 摩尔折射率: 102.0782 cm^3
• 极化性: 34.352913 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5