1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 625120
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C16H19F2N5O/c1-11-9-13(10-12(2)20-11)21-5-7-22(8-6-21)15(24)14-3-4-19-23(14)16(17)18/h3-4,9-10,16H,5-8H2,1-2H3
• InChIKey: QOIJNRZDRPERTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5822416
• LogD (pH = 7.4): -0.2829075
• Log P: 1.3291653
• 摩尔折射率: 97.2943 cm^3
• 极化性: 31.36499 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3