3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one

• ChemBase编号: 753950
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1Cc2c([nH]c3c2cccc3)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C22H26N4O2/c1-13(26-15(3)22(16(4)27)14(2)24-26)11-21(28)25-10-9-20-18(12-25)17-7-5-6-8-19(17)23-20/h5-8,13,23H,9-12H2,1-4H3
• InChIKey: IHKPQOQITSQJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one
• 别名: 1-{3,5-dimethyl-1-[1-methyl-3-oxo-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)propyl]-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.107864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6154999
• LogD (pH = 7.4): 1.6160814
• Log P: 1.6160887
• 摩尔折射率: 120.9204 cm^3
• 极化性: 42.565258 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4