1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 626136
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: n1(nnc(c1)c1c(Cn2nccc2)cccc1)C(c1n(cnn1)C)C
• Canonical SMILES: Cn1cnnc1C(n1nnc(c1)c1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C17H18N8/c1-13(17-21-18-12-23(17)2)25-11-16(20-22-25)15-7-4-3-6-14(15)10-24-9-5-8-19-24/h3-9,11-13H,10H2,1-2H3
• InChIKey: WRSWOYYYMKXUJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7163668
• LogD (pH = 7.4): 1.7167916
• Log P: 1.7167971
• 摩尔折射率: 118.0998 cm^3
• 极化性: 36.26463 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.14
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5