4,4-difluoro-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 551186
• 分子式: C13H19F2N3O
• 平均质量: 271.3062664
• 单一同位素质量: 271.14961868
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C13H19F2N3O/c1-9(2)10-8-11(17(3)16-10)12(19)18-6-4-13(14,15)5-7-18/h8-9H,4-7H2,1-3H3
• InChIKey: RCYNXYMZELCMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4,4-difluoro-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4,4-difluoro-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0636418
• LogD (pH = 7.4): 2.0637147
• Log P: 2.0637157
• 摩尔折射率: 79.1062 cm^3
• 极化性: 25.210817 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2