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

• ChemBase编号: 776122
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H23FN4O/c1-27-13-15(12-25-27)14-28-10-9-18-17-5-3-4-6-21(17)26-22(18)23(28)19-8-7-16(29-2)11-20(19)24/h3-8,11-13,23,26H,9-10,14H2,1-2H3
• InChIKey: WREUHASKSHEAEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.8927913
• Log P: 3.8948982
• 摩尔折射率: 123.3527 cm^3
• 极化性: 43.530613 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.26934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7530568

Provided by Chembridge

• Log P: 3.89
• LOG S: -4.99
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1