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

• ChemBase编号: 373670
• 分子式: C21H18FN3S
• 平均质量: 363.4511232
• 单一同位素质量: 363.12054681
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1nccs1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C21H18FN3S/c22-15-7-5-14(6-8-15)21-20-17(16-3-1-2-4-18(16)24-20)9-11-25(21)13-19-23-10-12-26-19/h1-8,10,12,21,24H,9,11,13H2
• InChIKey: QCPURNUUWMOOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• 别名: 1-(4-fluorophenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.271519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2981305
• LogD (pH = 7.4): 4.3558803
• Log P: 4.3566685
• 摩尔折射率: 102.5215 cm^3
• 极化性: 40.221596 Å^3

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.98