1-(thiophen-3-ylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase编号: 357577
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4cscc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-2-1-3-17(10-16)23-13-19-20-14-23)22-7-5-21(6-8-22)11-15-4-9-25-12-15/h1-4,9-10,12-14H,5-8,11H2
• InChIKey: OTBGXFJDDUZKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC传统名: 1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• 别名: 1-(3-thienylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29082122
• LogD (pH = 7.4): 1.3615847
• Log P: 1.4259857
• 摩尔折射率: 110.8629 cm^3
• 极化性: 37.614628 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.35
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4