4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 643998
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(nnn(c1)C(Cn1cncc1)CC)c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CCC(n1nnc(c1)c1n[nH]c(c1)C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H23N7/c1-5-12(9-22-7-6-17-11-22)23-10-14(19-21-23)13-8-15(20-18-13)16(2,3)4/h6-8,10-12H,5,9H2,1-4H3,(H,18,20)
• InChIKey: XKXBXELQCXADHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[1-(imidazol-1-yl)butan-2-yl]-1,2,3-triazole
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[1-(1H-imidazol-1-ylmethyl)propyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 11.874681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5232687
• LogD (pH = 7.4): 2.9876776
• Log P: 3.0544217
• 摩尔折射率: 100.8247 cm^3
• 极化性: 34.932907 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.25
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6