5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase编号: 823458
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(c3c(cn[nH]3)CC)CC1)c2)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H26N4O/c1-4-15-12-22-24-20(15)16-7-9-25(10-8-16)21(26)17-5-6-19-18(11-17)13(2)14(3)23-19/h5-6,11-12,16,23H,4,7-10H2,1-3H3,(H,22,24)
• InChIKey: FRSWGNKGTJEUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC传统名: 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• 别名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 15.274075
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4582558
• LogD (pH = 7.4): 3.458392
• Log P: 3.4583936
• 摩尔折射率: 106.2769 cm^3
• 极化性: 40.386307 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3