1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 352271
• 分子式: C27H24N6O
• 平均质量: 448.51906
• 单一同位素质量: 448.20115942
• SMILES: c12C(N(C(=O)Cc3[nH]c(nn3)c3ccccc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C27H24N6O/c1-17-8-7-13-22(28-17)26-25-20(19-11-5-6-12-21(19)29-25)14-15-33(26)24(34)16-23-30-27(32-31-23)18-9-3-2-4-10-18/h2-13,26,29H,14-16H2,1H3,(H,30,31,32)
• InChIKey: XURYBRJRUKYXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(6-methyl-2-pyridinyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 9.353283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2607615
• LogD (pH = 7.4): 3.2845252
• Log P: 3.2895207
• 摩尔折射率: 141.8875 cm^3
• 极化性: 51.500523 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -7.8
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4