5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 753272
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCc1n[nH]c(c1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCc1n[nH]c(c1C)C)Cn1cncn1
• InChI: InChI=1S/C19H22N8O/c1-13-14(2)23-24-15(13)8-9-19-22-18(10-26-12-20-11-21-26)25-27(19)16-6-4-5-7-17(16)28-3/h4-7,11-12H,8-10H2,1-3H3,(H,23,24)
• InChIKey: ORHVATPPFIDZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.437744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2364967
• LogD (pH = 7.4): 2.2391636
• Log P: 2.2391977
• 摩尔折射率: 119.4759 cm^3
• 极化性: 39.790195 Å^3
• 极化表面积: 99.33 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 7