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

• ChemBase编号: 751183
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1ncnn1CC
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1ncnn1CC
• InChI: InChI=1S/C17H21N5O/c1-3-22-17(18-11-19-22)10-21-7-6-16-14(9-21)13-8-12(23-2)4-5-15(13)20-16/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3
• InChIKey: BAIPNFFNYNQZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({8-methoxy-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-methoxy-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-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.23926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3400139
• LogD (pH = 7.4): 1.4805876
• Log P: 1.4827094
• 摩尔折射率: 102.2136 cm^3
• 极化性: 35.251694 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.9
• LOG S: -2.09
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4