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

• ChemBase编号: 520498
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(C2)c2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-14-11-15(2)24(22-14)18-8-6-16(7-9-18)20(25)23-12-17(13-23)19-5-3-4-10-21-19/h3-11,17H,12-13H2,1-2H3
• InChIKey: IALWOIUPWFATGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2597775
• LogD (pH = 7.4): 2.2936168
• Log P: 2.2940657
• 摩尔折射率: 97.7535 cm^3
• 极化性: 37.254787 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: 1.29
• LOG S: -1.43
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3