5-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-1,2,4-triazole

• ChemBase编号: 627104
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1ncn[nH]1)C2c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C22H21N5O2/c1-13-11-14(7-8-18(13)29-2)20-19-16(15-5-3-4-6-17(15)25-19)9-10-27(20)22(28)21-23-12-24-26-21/h3-8,11-12,20,25H,9-10H2,1-2H3,(H,23,24,26)
• InChIKey: TUNPUAPIHWKEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2H-1,2,4-triazole
• 别名: 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 6.1501155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1042175
• LogD (pH = 7.4): 2.0726578
• Log P: 3.1895626
• 摩尔折射率: 111.9419 cm^3
• 极化性: 42.557533 Å^3
• 极化表面积: 86.9 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: 2.06
• LOG S: -3.78
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3