2-{[(2-methylphenyl)methyl]sulfanyl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 776482
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CSCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CSCc1ccccc1C
• InChI: InChI=1S/C18H25N5OS/c1-16-4-2-3-5-17(16)12-25-13-18(24)22-9-6-21(7-10-22)8-11-23-15-19-14-20-23/h2-5,14-15H,6-13H2,1H3
• InChIKey: RYGHCZMPNYFADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-{[(2-methylbenzyl)thio]acetyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75172937
• LogD (pH = 7.4): 1.5265547
• Log P: 1.5549358
• 摩尔折射率: 114.6591 cm^3
• 极化性: 39.177677 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7