7-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase编号: 584246
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(c2c(cn[nH]2)CC)CCC1)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H26N4O/c1-4-15-11-22-24-19(15)16-7-6-10-25(12-16)21(26)18-9-5-8-17-13(2)14(3)23-20(17)18/h5,8-9,11,16,23H,4,6-7,10,12H2,1-3H3,(H,22,24)
• InChIKey: KHUVLYGIEQHDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• 别名: 7-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 15.196149
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4998138
• LogD (pH = 7.4): 3.4999485
• Log P: 3.4999504
• 摩尔折射率: 106.1781 cm^3
• 极化性: 40.390423 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: 2.93
• LOG S: -4.26
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3