4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 737410
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H20FN5O2/c1-12-6-7-15(24(12)2)19-23-22-16(27-19)11-25-9-8-21-18(26)17(25)13-4-3-5-14(20)10-13/h3-7,10,17H,8-9,11H2,1-2H3,(H,21,26)
• InChIKey: WTZMOYDJROHBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.8983345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2026912
• LogD (pH = 7.4): 1.2192477
• Log P: 1.2194648
• 摩尔折射率: 110.0464 cm^3
• 极化性: 37.442734 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4