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

• ChemBase编号: 618982
• 分子式: C15H22N8
• 平均质量: 314.38878
• 单一同位素质量: 314.19674274
• SMILES: c1(c2n[nH]c(c2)C(C)(C)C)nnn(c1)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H22N8/c1-5-22-10-16-20-14(22)6-7-23-9-12(18-21-23)11-8-13(19-17-11)15(2,3)4/h8-10H,5-7H2,1-4H3,(H,17,19)
• InChIKey: BXPHNKPSZBXPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.62

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.8794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7438691
• LogD (pH = 7.4): 1.7445886
• Log P: 1.7446121
• 摩尔折射率: 101.3967 cm^3
• 极化性: 33.97891 Å^3
• 极化表面积: 90.1 Å^2