1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 741165
• 分子式: C15H19F2N5O
• 平均质量: 323.3410664
• 单一同位素质量: 323.15576669
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C15H19F2N5O/c16-15(17)22-11-5-13(19-22)14(23)20-8-2-12(3-9-20)4-10-21-7-1-6-18-21/h1,5-7,11-12,15H,2-4,8-10H2
• InChIKey: ZOTVPSKRPSYAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0765285
• LogD (pH = 7.4): 2.0766633
• Log P: 2.0766652
• 摩尔折射率: 103.3905 cm^3
• 极化性: 29.880268 Å^3
• 极化表面积: 55.95 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: -0.4
• LOG S: -2.53
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5