2-{1-tert-butyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 570810
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: n1c(nc(n1C(C)(C)C)CCn1nnnc1)c1ncccc1
• Canonical SMILES: CC(n1nc(nc1CCn1cnnn1)c1ccccn1)(C)C
• InChI: InChI=1S/C14H18N8/c1-14(2,3)22-12(7-9-21-10-16-19-20-21)17-13(18-22)11-6-4-5-8-15-11/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: IXMPLYXHOMOCEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4937588
• LogD (pH = 7.4): 1.4937593
• Log P: 1.4937593
• 摩尔折射率: 116.9389 cm^3
• 极化性: 31.126024 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.64
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5