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

• ChemBase编号: 327926
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(C1)OCc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-22(18(2)26(24-17)20-11-7-4-8-12-20)13-23(27)25-14-21(15-25)28-16-19-9-5-3-6-10-19/h3-12,21H,13-16H2,1-2H3
• InChIKey: AIZQNYHLWJQSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)azetidin-1-yl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)azetidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• 别名: 4-{2-[3-(benzyloxy)-1-azetidinyl]-2-oxoethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2329917
• LogD (pH = 7.4): 3.233882
• Log P: 3.2338934
• 摩尔折射率: 110.4414 cm^3
• 极化性: 42.748604 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6