1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 747651
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(C2CN(C(=O)C(c3ccc(cc3)C)N(C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N1CC(C1)n1nc(cc1C)C)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-6-8-16(9-7-13)18(21(4)5)19(24)22-11-17(12-22)23-15(3)10-14(2)20-23/h6-10,17-18H,11-12H2,1-5H3
• InChIKey: OZABXQVWLOBZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29346815
• LogD (pH = 7.4): 1.8976936
• Log P: 2.2071676
• 摩尔折射率: 107.5222 cm^3
• 极化性: 36.91189 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4