2-methyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]quinoline

• ChemBase编号: 722696
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(C(=O)N2CCN(c3c4c(nc(c3)C)cccc4)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)cccc2
• InChI: InChI=1S/C17H18N6O/c1-12-10-15(13-4-2-3-5-14(13)20-12)22-6-8-23(9-7-22)17(24)16-18-11-19-21-16/h2-5,10-11H,6-9H2,1H3,(H,18,19,21)
• InChIKey: DZUHVRKCMBDGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]quinoline
• IUPAC传统名: 2-methyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]quinoline
• 别名: 2-methyl-4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]quinoline

理论计算性质

JChem

• Acid pKa: 8.094127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06630142
• LogD (pH = 7.4): 0.48602054
• Log P: 0.8073471
• 摩尔折射率: 92.5136 cm^3
• 极化性: 34.83989 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.31
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2