1-ethyl-3-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1H-indazole

• ChemBase编号: 717929
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(nn(c2c1cccc2)CC)Cn1nnc(c1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1nn(c2c1cccc2)CC)C
• InChI: InChI=1S/C16H21N5S/c1-4-21-16-8-6-5-7-14(16)15(18-21)11-20-10-13(17-19-20)9-12(2)22-3/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: JNHQGCUSCKZHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1H-indazole
• IUPAC传统名: 1-ethyl-3-({4-[2-(methylsulfanyl)propyl]-1,2,3-triazol-1-yl}methyl)indazole
• 别名: 1-ethyl-3-({4-[2-(methylthio)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1320071
• LogD (pH = 7.4): 3.1320312
• Log P: 3.1320314
• 摩尔折射率: 113.5292 cm^3
• 极化性: 35.88291 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.89
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6