4-{[1-(3-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 724214
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(n(nc(n1)Cc1sccc1)c1cc(F)ccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1c1cccc(c1)F)Cc1cccs1
• InChI: InChI=1S/C18H18FN5OS/c19-13-3-1-4-14(9-13)24-17(11-23-7-6-20-18(25)12-23)21-16(22-24)10-15-5-2-8-26-15/h1-5,8-9H,6-7,10-12H2,(H,20,25)
• InChIKey: ZHHPPAXSWXNZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 4-{[1-(3-fluorophenyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.13902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5820467
• LogD (pH = 7.4): 2.5934637
• Log P: 2.5936122
• 摩尔折射率: 98.7506 cm^3
• 极化性: 37.43429 Å^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.56