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

• ChemBase编号: 771248
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1c(nn(c1)C)C
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C24H25FN4O/c1-15-17(13-28(2)27-15)14-29-11-10-19-18-6-4-5-7-21(18)26-23(19)24(29)16-8-9-20(25)22(12-16)30-3/h4-9,12-13,24,26H,10-11,14H2,1-3H3
• InChIKey: NOYOFUBRBSSIHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.728667
• LogD (pH = 7.4): 4.0209203
• Log P: 4.0262685
• 摩尔折射率: 127.9442 cm^3
• 极化性: 45.293587 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.4
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3