3-(3-fluorophenyl)-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 792034
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H18F2N4O/c21-16-5-1-3-13(9-16)18-15(11-24-25-18)12-26-8-7-23-20(27)19(26)14-4-2-6-17(22)10-14/h1-6,9-11,19H,7-8,12H2,(H,23,27)(H,24,25)
• InChIKey: UZFBYVBPZUGGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.715855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9572394
• LogD (pH = 7.4): 3.192899
• Log P: 3.1969273
• 摩尔折射率: 98.6775 cm^3
• 极化性: 38.196606 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4