2,8-dimethyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 579943
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2CCN(C(=O)c3c4c(nc(c3)C)c(ccc4)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(C(=O)N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N6O2/c1-12-4-3-5-14-15(10-13(2)22-16(12)14)18(26)24-6-8-25(9-7-24)19(27)17-20-11-21-23-17/h3-5,10-11H,6-9H2,1-2H3,(H,20,21,23)
• InChIKey: COKMDQRMHPFVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 8.226206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2750978
• LogD (pH = 7.4): 1.2204864
• Log P: 1.2797366
• 摩尔折射率: 101.998 cm^3
• 极化性: 38.32139 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.9
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2