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

• ChemBase编号: 779081
• 分子式: C24H25FN4
• 平均质量: 388.4805032
• 单一同位素质量: 388.20632504
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25FN4/c1-3-29-15-17(16(2)27-29)14-28-13-12-19-18-8-5-7-11-22(18)26-23(19)24(28)20-9-4-6-10-21(20)25/h4-11,15,24,26H,3,12-14H2,1-2H3
• InChIKey: SFZYQJZLCMJELS-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]indol-2-yl]methyl}-3-methyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methylpyrazole
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.26934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2080183
• LogD (pH = 7.4): 4.534497
• Log P: 4.5407476
• 摩尔折射率: 126.2296 cm^3
• 极化性: 44.635296 Å^3
• 极化表面积: 36.85 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: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.75
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3