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

• ChemBase编号: 464650
• 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)Cc1ncc[nH]1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C22H22N4S/c1-27-16-8-6-15(7-9-16)22-21-18(17-4-2-3-5-19(17)25-21)10-13-26(22)14-20-23-11-12-24-20/h2-9,11-12,22,25H,10,13-14H2,1H3,(H,23,24)
• InChIKey: CMARJCHWIVFBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617597
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4179358
• LogD (pH = 7.4): 4.039085
• Log P: 4.064921
• 摩尔折射率: 112.8104 cm^3
• 极化性: 44.56751 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: 3.96
• LOG S: -4.89
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3