2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 505804
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CCN(c3nccs3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H19N7OS/c1-13-19-20-21-24(13)15-4-2-14(3-5-15)12-16(25)22-7-9-23(10-8-22)17-18-6-11-26-17/h2-6,11H,7-10,12H2,1H3
• InChIKey: SMUAQDLDSWMFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• 别名: 1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-4-(1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4914331
• LogD (pH = 7.4): 1.4931533
• Log P: 1.4931753
• 摩尔折射率: 101.5871 cm^3
• 极化性: 37.48776 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4