1-propyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 547451
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n1c(nn(c1c1cc(Cn2nccc2)ccc1)CCC)Cn1ncnc1
• Canonical SMILES: CCCn1nc(nc1c1cccc(c1)Cn1cccn1)Cn1ncnc1
• InChI: InChI=1S/C18H20N8/c1-2-8-26-18(22-17(23-26)12-25-14-19-13-21-25)16-6-3-5-15(10-16)11-24-9-4-7-20-24/h3-7,9-10,13-14H,2,8,11-12H2,1H3
• InChIKey: RPYZXAMBDJMSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-propyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4187713
• LogD (pH = 7.4): 2.419122
• Log P: 2.4191263
• 摩尔折射率: 144.2265 cm^3
• 极化性: 37.406944 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7