3-(4-fluorophenyl)-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 712449
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H17FN4O3/c1-11-2-7-16(27-11)14-10-15(23-22-14)19(26)24-9-8-21-18(25)17(24)12-3-5-13(20)6-4-12/h2-7,10,17H,8-9H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IWTJYKVMOAPHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 8.647718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5903274
• LogD (pH = 7.4): 1.5673481
• Log P: 1.5906302
• 摩尔折射率: 96.2083 cm^3
• 极化性: 36.709366 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.01
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3