1-ethyl-5-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 529184
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C17H21N5/c1-3-22-17(18-11-19-22)10-21-7-6-16-14(9-21)13-8-12(2)4-5-15(13)20-16/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3
• InChIKey: UUDAOULNEYEVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-({8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-triazole
• 别名: 2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.174646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9112328
• LogD (pH = 7.4): 2.14973
• Log P: 2.1538022
• 摩尔折射率: 100.7916 cm^3
• 极化性: 34.517265 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.44
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3