1,5-dimethyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole

• ChemBase编号: 357564
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1c(n(nc1)C)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C24H26N4S/c1-16-18(14-25-27(16)2)15-28-13-12-21-20-6-4-5-7-22(20)26-23(21)24(28)17-8-10-19(29-3)11-9-17/h4-11,14,24,26H,12-13,15H2,1-3H3
• InChIKey: AYZFDHNMGJPQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 1,5-dimethyl-4-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyrazole
• 别名: 2-[(1,5-dimethyl-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): 4.1354356
• LogD (pH = 7.4): 4.721525
• Log P: 4.737646
• 摩尔折射率: 134.5817 cm^3
• 极化性: 48.086147 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: 4.47
• LOG S: -6.03
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3