1-ethyl-3-methyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase编号: 396770
• 分子式: C25H28N4S
• 平均质量: 416.58162
• 单一同位素质量: 416.20346792
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1c(nn(c1)CC)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C25H28N4S/c1-4-29-16-19(17(2)27-29)15-28-14-13-22-21-7-5-6-8-23(21)26-24(22)25(28)18-9-11-20(30-3)12-10-18/h5-12,16,25-26H,4,13-15H2,1-3H3
• InChIKey: CGCIKAZNVXLOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-methyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyrazole
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4800315
• LogD (pH = 7.4): 5.012706
• Log P: 5.0262628
• 摩尔折射率: 138.7721 cm^3
• 极化性: 49.93118 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.33
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3