1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 861710
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(C(=O)CCn2nccc2C)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCn1nccc1C
• InChI: InChI=1S/C17H20FN3O/c1-13-8-10-19-21(13)12-9-17(22)20-11-2-3-16(20)14-4-6-15(18)7-5-14/h4-8,10,16H,2-3,9,11-12H2,1H3
• InChIKey: DGRVAACQHAKBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 1-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2884278
• LogD (pH = 7.4): 2.2888074
• Log P: 2.2888124
• 摩尔折射率: 94.5509 cm^3
• 极化性: 31.526093 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: 2.5
• LOG S: -3.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4