2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 733427
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c12C(N(C(=O)Cn3nc(nc3C)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Cc1nn(c(n1)C)CC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22FN5O/c1-14-25-15(2)29(27-14)13-21(30)28-12-11-17-16-7-4-6-10-20(16)26-22(17)23(28)18-8-3-5-9-19(18)24/h3-10,23,26H,11-13H2,1-2H3
• InChIKey: LRXCTPJRYMFCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2818723
• LogD (pH = 7.4): 3.2826662
• Log P: 3.2826765
• 摩尔折射率: 124.2862 cm^3
• 极化性: 43.493027 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3