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

• ChemBase编号: 725665
• 分子式: C23H23FN4
• 平均质量: 374.4539232
• 单一同位素质量: 374.19067498
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1c(n(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H23FN4/c1-15-17(13-25-27(15)2)14-28-12-11-20-19-5-3-4-6-21(19)26-22(20)23(28)16-7-9-18(24)10-8-16/h3-10,13,23,26H,11-12,14H2,1-2H3
• InChIKey: QVQLTMLNTODZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7656834
• LogD (pH = 7.4): 4.2409782
• Log P: 4.252131
• 摩尔折射率: 122.0392 cm^3
• 极化性: 42.79198 Å^3
• 极化表面积: 36.85 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.58
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3