3-(4-fluorophenyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-2-one

• ChemBase编号: 342643
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C19H16FN5O2/c20-15-5-1-13(2-6-15)17-18(26)21-9-10-25(17)19(27)14-3-7-16(8-4-14)24-11-22-23-12-24/h1-8,11-12,17H,9-10H2,(H,21,26)
• InChIKey: FHKFSRZALZYOLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8761384
• LogD (pH = 7.4): 0.8762715
• Log P: 0.8762742
• 摩尔折射率: 108.5032 cm^3
• 极化性: 36.499195 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: 1.15
• LOG S: -2.84
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3