1-ethyl-4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole

• ChemBase编号: 475902
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c12C(N(C(=O)c3cn(nc3)CC)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN4O/c1-2-27-14-15(13-25-27)23(29)28-12-11-17-16-7-4-6-10-20(16)26-21(17)22(28)18-8-3-5-9-19(18)24/h3-10,13-14,22,26H,2,11-12H2,1H3
• InChIKey: CSNVRNOBDGRKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrazole
• 别名: 2-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7659602
• LogD (pH = 7.4): 3.7659729
• Log P: 3.765973
• 摩尔折射率: 121.9672 cm^3
• 极化性: 42.400352 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.13
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2