1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 476391
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCCCC1c1ccn(n1)C)c([nH]2)C
• InChI: InChI=1S/C22H28N4O/c1-14-11-15(2)22-18(12-14)17(16(3)23-22)13-21(27)26-9-6-5-7-20(26)19-8-10-25(4)24-19/h8,10-12,20,23H,5-7,9,13H2,1-4H3
• InChIKey: CQLUOSROYCWMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.87266
• LogD (pH = 7.4): 3.8726966
• Log P: 3.872697
• 摩尔折射率: 120.1809 cm^3
• 极化性: 42.366142 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.28
• LOG S: -4.66
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3