4-(cyclohex-3-en-1-yl)-1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 661709
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(n(nc1C)CCC)C)Cn1nnc(c1)C1CC=CCC1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1nnc(c1)C1CCC=CC1)C
• InChI: InChI=1S/C17H25N5/c1-4-10-22-14(3)16(13(2)19-22)11-21-12-17(18-20-21)15-8-6-5-7-9-15/h5-6,12,15H,4,7-11H2,1-3H3
• InChIKey: WOBNQUXIEDGZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-yl)-1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(cyclohex-3-en-1-yl)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,2,3-triazole
• 别名: 4-cyclohex-3-en-1-yl-1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 3.2638686
• LogD (pH = 7.4): 3.2657516
• Log P: 3.2657757
• 摩尔折射率: 112.7585 cm^3
• 极化性: 33.388695 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: 3.27
• LOG S: -4.18
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5