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

• ChemBase编号: 596232
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@H](CC1)F)C)c1ccccc1
• Canonical SMILES: F[C@H]1CCN(C1)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H20FN3O/c1-12-16(10-17(22)20-9-8-14(18)11-20)13(2)21(19-12)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1
• InChIKey: AVBXATGSTOTTGI-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8164436
• LogD (pH = 7.4): 1.8173339
• Log P: 1.8173453
• 摩尔折射率: 84.2509 cm^3
• 极化性: 32.138615 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 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: -3.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3