1-(5-chloropyridin-2-yl)-4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 721524
• 分子式: C14H14ClF2N5O
• 平均质量: 341.7436664
• 单一同位素质量: 341.08549421
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H14ClF2N5O/c15-10-1-2-12(18-9-10)20-5-7-21(8-6-20)13(23)11-3-4-22(19-11)14(16)17/h1-4,9,14H,5-8H2
• InChIKey: AVIIDVOQYVIKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6985648
• LogD (pH = 7.4): 2.7303545
• Log P: 2.7307765
• 摩尔折射率: 92.9801 cm^3
• 极化性: 29.846012 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: -0.05
• LOG S: -2.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3