1-[2-(3-methoxyphenyl)azetidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 745333
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-13(2)19-21(14(12)3)11-18(22)20-9-8-17(20)15-6-5-7-16(10-15)23-4/h5-7,10,17H,8-9,11H2,1-4H3
• InChIKey: KWVYSNBABWLBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3,4,5-trimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8766073
• LogD (pH = 7.4): 1.878827
• Log P: 1.8788553
• 摩尔折射率: 101.0864 cm^3
• 极化性: 34.21911 Å^3
• 极化表面积: 47.36 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: 2.7
• LOG S: -3.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4