1-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 687881
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nnn(c1)CCC1=CCCCC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CCC1=CCCCC1
• InChI: InChI=1S/C14H19N5/c1-18-10-8-15-14(18)13-11-19(17-16-13)9-7-12-5-3-2-4-6-12/h5,8,10-11H,2-4,6-7,9H2,1H3
• InChIKey: UVZSHZRQNCHJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5425098
• LogD (pH = 7.4): 2.6104221
• Log P: 2.6113753
• 摩尔折射率: 97.1725 cm^3
• 极化性: 28.798725 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.63
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4