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

• ChemBase编号: 456761
• 分子式: C22H21N3S2
• 平均质量: 391.55224
• 单一同位素质量: 391.11768969
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1nccs1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3S2/c1-26-16-8-6-15(7-9-16)22-21-18(17-4-2-3-5-19(17)24-21)10-12-25(22)14-20-23-11-13-27-20/h2-9,11,13,22,24H,10,12,14H2,1H3
• InChIKey: LNWFPHQSSHHQNM-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)-1,3-thiazole
• IUPAC传统名: 2-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,3-thiazole
• 别名: 1-[4-(methylthio)phenyl]-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.758807
• LogD (pH = 7.4): 4.841028
• Log P: 4.842184
• 摩尔折射率: 115.064 cm^3
• 极化性: 45.498844 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.271519

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.43
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3