5-methoxy-1-methyl-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 625373
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20N6O3/c1-22-14-4-3-13(27-2)9-12(14)10-15(22)17(25)23-5-7-24(8-6-23)18(26)16-19-11-20-21-16/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21)
• InChIKey: RXKFXOPIQRBPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]indole
• 别名: 5-methoxy-1-methyl-2-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4585148
• LogD (pH = 7.4): 0.4001133
• Log P: 0.45931506
• 摩尔折射率: 100.7679 cm^3
• 极化性: 37.68775 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.75
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3