2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 540396
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12C(N(C(=O)Cn3nc(nc3C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C23H24N6O/c1-14-7-6-10-20(24-14)23-22-18(17-8-4-5-9-19(17)26-22)11-12-28(23)21(30)13-29-16(3)25-15(2)27-29/h4-10,23,26H,11-13H2,1-3H3
• InChIKey: QDZGBIDJYWAPSP-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-(6-methylpyridin-2-yl)-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-(6-methylpyridin-2-yl)-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-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.346721
• LogD (pH = 7.4): 2.3754005
• Log P: 2.3757782
• 摩尔折射率: 126.0573 cm^3
• 极化性: 44.714905 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3