1-(3-chloro-4-fluorophenyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 710913
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H22ClFN4O/c1-12(2)16-11-17(22(3)21-16)18(25)24-8-6-23(7-9-24)13-4-5-15(20)14(19)10-13/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: UISJGBXJDGNRKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4788833
• LogD (pH = 7.4): 3.478977
• Log P: 3.4789782
• 摩尔折射率: 109.0734 cm^3
• 极化性: 36.173336 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3