1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 531857
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: c1(nnn(c1)C(c1n(ncc1)C)COC)c1n(ccn1)C
• Canonical SMILES: COCC(c1ccnn1C)n1nnc(c1)c1nccn1C
• InChI: InChI=1S/C13H17N7O/c1-18-7-6-14-13(18)10-8-20(17-16-10)12(9-21-3)11-4-5-15-19(11)2/h4-8,12H,9H2,1-3H3
• InChIKey: OVCXAHAYNJAHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-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): 0.55243504
• LogD (pH = 7.4): 0.6202313
• Log P: 0.6211825
• 摩尔折射率: 110.0067 cm^3
• 极化性: 29.444317 Å^3
• 极化表面积: 75.58 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: -1.25
• LOG S: -1.54
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 5