1-tert-butyl-3-cyclopentyl-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 326592
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(n(nc(n1)C1CCCC1)C(C)(C)C)Cn1nncc1
• Canonical SMILES: CC(n1nc(nc1Cn1ccnn1)C1CCCC1)(C)C
• InChI: InChI=1S/C14H22N6/c1-14(2,3)20-12(10-19-9-8-15-18-19)16-13(17-20)11-6-4-5-7-11/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: OLWYWGGCULWBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.387561
• LogD (pH = 7.4): 2.3876445
• Log P: 2.3876455
• 摩尔折射率: 100.3667 cm^3
• 极化性: 29.23647 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 1.9
• LOG S: -2.82
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4