2-(3-methyl-1H-1,2,4-triazol-5-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: 396597
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c12C(N(C(=O)Cc3nc(n[nH]3)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C22H22N6O/c1-13-6-5-9-18(23-13)22-21-16(15-7-3-4-8-17(15)25-21)10-11-28(22)20(29)12-19-24-14(2)26-27-19/h3-9,22,25H,10-12H2,1-2H3,(H,24,26,27)
• InChIKey: WKMPFQXELIKDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.85147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.619946
• LogD (pH = 7.4): 2.633441
• Log P: 2.6484704
• 摩尔折射率: 111.1008 cm^3
• 极化性: 42.95104 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.77
• LOG S: -6.01
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3