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

• ChemBase编号: 765841
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c1(nnn(c1)C(Cc1[nH]nc(c1)C)C)c1ncc[nH]1
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1nnc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C12H15N7/c1-8-5-10(16-15-8)6-9(2)19-7-11(17-18-19)12-13-3-4-14-12/h3-5,7,9H,6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: KTMRMBWWRPGOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2,3-triazole
• 别名: 4-(1H-imidazol-2-yl)-1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 10.963862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77543044
• LogD (pH = 7.4): 0.8674991
• Log P: 0.86894375
• 摩尔折射率: 93.056 cm^3
• 极化性: 26.89695 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.39
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4