1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 817672
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CC1)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)21(3)20-13)8-9-19(23)22-11-10-18(22)15-6-5-7-16(12-15)24-4/h5-7,12,18H,8-11H2,1-4H3
• InChIKey: NVGGKAVFEGADJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9672474
• LogD (pH = 7.4): 1.9697357
• Log P: 1.9697676
• 摩尔折射率: 105.8692 cm^3
• 极化性: 36.055798 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5