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

• ChemBase编号: 691935
• 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(c3c(C)cccc3)N(C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-13-8-6-7-9-17(13)18(21(4)5)19(24)22-11-16(12-22)23-15(3)10-14(2)20-23/h6-10,16,18H,11-12H2,1-5H3
• InChIKey: AIQVYNLAXRNBNC-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-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-N,N-dimethyl-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2611343
• LogD (pH = 7.4): 1.8802494
• Log P: 2.2071676
• 摩尔折射率: 107.5222 cm^3
• 极化性: 36.912235 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