1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 687855
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C19H18F3N5O/c20-14-3-1-2-13(10-14)15-11-23-24-17(15)12-4-7-26(8-5-12)18(28)16-6-9-27(25-16)19(21)22/h1-3,6,9-12,19H,4-5,7-8H2,(H,23,24)
• InChIKey: XXGIMGAGLLURRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2189887
• LogD (pH = 7.4): 3.2190537
• Log P: 3.2190547
• 摩尔折射率: 109.2502 cm^3
• 极化性: 36.81668 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.16
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3