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

• ChemBase编号: 774721
• 分子式: C22H22N4S
• 平均质量: 374.50188
• 单一同位素质量: 374.15651772
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1n[nH]cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H22N4S/c1-27-17-8-6-15(7-9-17)22-21-19(18-4-2-3-5-20(18)24-21)11-13-26(22)14-16-10-12-23-25-16/h2-10,12,22,24H,11,13-14H2,1H3,(H,23,25)
• InChIKey: SPGMIMPOVKRAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18701
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3954153
• LogD (pH = 7.4): 4.4944596
• Log P: 4.4958806
• 摩尔折射率: 113.6938 cm^3
• 极化性: 44.560257 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 4.24
• LOG S: -4.88
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3