5-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1-ethyl-3-methyl-1H-pyrazole

• ChemBase编号: 423836
• 分子式: C24H22F2N4O
• 平均质量: 420.4544864
• 单一同位素质量: 420.17616778
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(ccc(c2)F)F)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H22F2N4O/c1-3-30-21(12-14(2)28-30)24(31)29-11-10-17-16-6-4-5-7-20(16)27-22(17)23(29)18-13-15(25)8-9-19(18)26/h4-9,12-13,23,27H,3,10-11H2,1-2H3
• InChIKey: ZUWMLLBCCWILHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1-ethyl-3-methyl-1H-pyrazole
• IUPAC传统名: 5-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1-ethyl-3-methylpyrazole
• 别名: 1-(2,5-difluorophenyl)-2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177624
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9599364
• LogD (pH = 7.4): 3.9600449
• Log P: 3.9600463
• 摩尔折射率: 126.6526 cm^3
• 极化性: 43.82719 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: 4.34
• LOG S: -7.07
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2