3-(4-fluorophenyl)-4-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 371437
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)n(nnc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C19H16FN5O2/c20-14-8-6-13(7-9-14)17-18(26)21-10-11-24(17)19(27)16-12-22-23-25(16)15-4-2-1-3-5-15/h1-9,12,17H,10-11H2,(H,21,26)
• InChIKey: MSBQUIWVPMVBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(3-phenyl-1,2,3-triazole-4-carbonyl)piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.955653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6985049
• LogD (pH = 7.4): 1.6985041
• Log P: 1.6985052
• 摩尔折射率: 96.9348 cm^3
• 极化性: 36.501167 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3