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

• ChemBase编号: 590606
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CC1)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22FN3O/c1-12-16(13(2)21(3)20-12)8-9-18(23)22-11-10-17(22)14-4-6-15(19)7-5-14/h4-7,17H,8-11H2,1-3H3
• InChIKey: ROVJTUFUJCMGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2676206
• LogD (pH = 7.4): 2.270109
• Log P: 2.2701406
• 摩尔折射率: 99.6224 cm^3
• 极化性: 33.203907 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4