1-butyl-3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-1,2,4-triazole

• ChemBase编号: 480625
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(C23CC4(n5ncnc5)CC(C3)CC(C2)C4)nc(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(nc1C12CC3CC(C1)CC(C2)(C3)n1cncn1)C
• InChI: InChI=1S/C19H28N6/c1-3-4-5-24-17(22-14(2)23-24)18-7-15-6-16(8-18)10-19(9-15,11-18)25-13-20-12-21-25/h12-13,15-16H,3-11H2,1-2H3
• InChIKey: VKHKDMHEVSTOSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.3751 cm^3
• 极化性: 36.898212 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8547463
• LogD (pH = 7.4): 2.8552797
• Log P: 2.8552866

Provided by Chembridge

• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.58