1-tert-butyl-5-cyclobutyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 444851
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(nn(c1C1CCC1)C(C)(C)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1CCC1)C(C)(C)C
• InChI: InChI=1S/C15H21N3O/c1-10-8-9-12(19-10)13-16-14(11-6-5-7-11)18(17-13)15(2,3)4/h8-9,11H,5-7H2,1-4H3
• InChIKey: AROPEWKHCMOGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-cyclobutyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-cyclobutyl-3-(5-methylfuran-2-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-cyclobutyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.499262
• LogD (pH = 7.4): 3.4992754
• Log P: 3.4992754
• 摩尔折射率: 97.3337 cm^3
• 极化性: 29.014593 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.86
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3