5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 854820
• 分子式: C22H20FN3S
• 平均质量: 377.4777032
• 单一同位素质量: 377.13619688
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20FN3S/c1-14-24-12-15(27-14)13-26-11-10-17-16-6-3-5-9-20(16)25-21(17)22(26)18-7-2-4-8-19(18)23/h2-9,12,22,25H,10-11,13H2,1H3
• InChIKey: PZDJEEXLVFQWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 5-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 1-(2-fluorophenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.252863
• LogD (pH = 7.4): 4.533935
• Log P: 4.539006
• 摩尔折射率: 107.4193 cm^3
• 极化性: 41.981483 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.42
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3