1-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 540526
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(c2n(ccn2)CCn2nc(nc2C)C)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCn1nc(nc1C)C
• InChI: InChI=1S/C16H23N7/c1-4-5-6-15-18-11-14(20-15)16-17-7-8-22(16)9-10-23-13(3)19-12(2)21-23/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)
• InChIKey: NWZRSSKAHKFPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 2'-butyl-1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.689642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8926895
• LogD (pH = 7.4): 2.2406507
• Log P: 2.2475286
• 摩尔折射率: 111.0951 cm^3
• 极化性: 34.089344 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.49
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7