4-cyclohexyl-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazole

• ChemBase编号: 821219
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nnc(c1)C1CCCCC1)C(Cn1cncc1)c1ccccc1
• Canonical SMILES: C1CCC(CC1)c1nnn(c1)C(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H23N5/c1-3-7-16(8-4-1)18-13-24(22-21-18)19(14-23-12-11-20-15-23)17-9-5-2-6-10-17/h2,5-6,9-13,15-16,19H,1,3-4,7-8,14H2
• InChIKey: BTZYLATZIQVQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-cyclohexyl-1-[2-(imidazol-1-yl)-1-phenylethyl]-1,2,3-triazole
• 别名: 4-cyclohexyl-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-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): 3.4254456
• LogD (pH = 7.4): 3.8898895
• Log P: 3.9562695
• 摩尔折射率: 105.3354 cm^3
• 极化性: 36.02437 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.62
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5