1-ethyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-1,2,4-triazole

• ChemBase编号: 649893
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H19N5/c1-2-21-16(17-11-18-21)10-20-8-7-15-13(9-20)12-5-3-4-6-14(12)19-15/h3-6,11,19H,2,7-10H2,1H3
• InChIKey: DZZXYVGAJJWDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.916111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3807801
• LogD (pH = 7.4): 1.63593
• Log P: 1.6403806
• 摩尔折射率: 95.7504 cm^3
• 极化性: 32.752323 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: 1.99
• LOG S: -1.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3