1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 742381
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: n1(nccc1CCC(=O)N1CCN(c2cc(c(cc2)F)Cl)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)F)CCc1ccnn1C
• InChI: InChI=1S/C17H20ClFN4O/c1-21-13(6-7-20-21)3-5-17(24)23-10-8-22(9-11-23)14-2-4-16(19)15(18)12-14/h2,4,6-7,12H,3,5,8-11H2,1H3
• InChIKey: TVBUGYOEVGLSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 1-(3-chloro-4-fluorophenyl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.372772
• LogD (pH = 7.4): 2.3729107
• Log P: 2.3729124
• 摩尔折射率: 104.0869 cm^3
• 极化性: 34.620117 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4