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

• ChemBase编号: 725554
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)Cn2ncnc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1cncn1)c1ccccc1C
• InChI: InChI=1S/C16H21N5O/c1-13-5-3-4-6-15(13)19-7-8-21(14(2)9-19)16(22)10-20-12-17-11-18-20/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: BSAMUBRCIGOQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 2-methyl-4-(2-methylphenyl)-1-(1H-1,2,4-triazol-1-ylacetyl)piperazine

理论计算性质

JChem

• LogD (pH = 7.4): 1.5011048
• Log P: 1.5012152
• 摩尔折射率: 97.8443 cm^3
• 极化性: 32.128716 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4925232

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0