1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 777118
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(c2n(ccn2)CCC2=CCCCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C15H20N4/c1-12-14(18-11-17-12)15-16-8-10-19(15)9-7-13-5-3-2-4-6-13/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,17,18)
• InChIKey: MOBNCPPRIRZGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-(2-cyclohex-1-en-1-ylethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.19165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5398319
• LogD (pH = 7.4): 2.0972726
• Log P: 2.111442
• 摩尔折射率: 87.7079 cm^3
• 极化性: 29.675917 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.01
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4