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

• ChemBase编号: 324544
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12C(N(C(=O)Cn3ncnc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C21H20N6O/c1-14-5-4-8-18(24-14)21-20-16(15-6-2-3-7-17(15)25-20)9-10-27(21)19(28)11-26-13-22-12-23-26/h2-8,12-13,21,25H,9-11H2,1H3
• InChIKey: SWXIBQJRDZUMPQ-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-(1H-1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(6-methyl-2-pyridinyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-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): 1.519332
• LogD (pH = 7.4): 1.5473337
• Log P: 1.5477028
• 摩尔折射率: 116.9922 cm^3
• 极化性: 41.18872 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: 1.4
• LOG S: -4.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3