4-(cyclohex-3-en-1-yl)-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 603095
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c([nH]nc1c1ccccc1)Cn1nnc(c1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6/c1-3-7-13(8-4-1)15-11-23(22-19-15)12-16-18-17(21-20-16)14-9-5-2-6-10-14/h1-3,5-6,9-11,13H,4,7-8,12H2,(H,18,20,21)
• InChIKey: BRKIAZOSSAWXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.056766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6025603
• LogD (pH = 7.4): 3.593508
• Log P: 3.6027076
• 摩尔折射率: 112.4409 cm^3
• 极化性: 33.813026 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4