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

• ChemBase编号: 676579
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1(c(nnn1)N)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1nnnc1N)c1ccccc1C
• InChI: InChI=1S/C15H21N7O/c1-11-5-3-4-6-13(11)20-7-8-21(12(2)9-20)14(23)10-22-15(16)17-18-19-22/h3-6,12H,7-10H2,1-2H3,(H2,16,17,19)
• InChIKey: JHOCUCRAOSKREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9861767
• LogD (pH = 7.4): 0.9945569
• Log P: 0.9946648
• 摩尔折射率: 101.4171 cm^3
• 极化性: 32.431976 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3