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

• ChemBase编号: 350790
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H28N4O/c1-5-16-11-23-25-21(16)17-7-6-10-26(12-17)22(27)20-15(4)18-13(2)8-9-14(3)19(18)24-20/h8-9,11,17,24H,5-7,10,12H2,1-4H3,(H,23,25)
• InChIKey: WGLLPYNSUQKGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163874
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.247096
• LogD (pH = 7.4): 4.247231
• Log P: 4.247233
• 摩尔折射率: 110.9883 cm^3
• 极化性: 42.161243 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: 3.02
• LOG S: -4.44
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3