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

• ChemBase编号: 584788
• 分子式: C23H24N4S
• 平均质量: 388.52846
• 单一同位素质量: 388.17216779
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1cn(nc1)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H24N4S/c1-26-14-16(13-24-26)15-27-12-11-20-19-5-3-4-6-21(19)25-22(20)23(27)17-7-9-18(28-2)10-8-17/h3-10,13-14,23,25H,11-12,15H2,1-2H3
• InChIKey: XPTKEXDXFMFORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-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-methyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyrazole
• 别名: 2-[(1-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): 4.0994983
• LogD (pH = 7.4): 4.528641
• Log P: 4.5380845
• 摩尔折射率: 129.432 cm^3
• 极化性: 46.321682 Å^3
• 极化表面积: 36.85 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: 4.25
• LOG S: -5.66
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3