4-(cyclohex-3-en-1-yl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 701962
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1nc(cn1Cc1n(cnc1)CCOC)C1CC=CCC1
• Canonical SMILES: COCCn1cncc1Cn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C15H21N5O/c1-21-8-7-19-12-16-9-14(19)10-20-11-15(17-18-20)13-5-3-2-4-6-13/h2-3,9,11-13H,4-8,10H2,1H3
• InChIKey: QFBVDLIQUUPAJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0856915
• LogD (pH = 7.4): 1.5496418
• Log P: 1.6058855
• 摩尔折射率: 93.6138 cm^3
• 极化性: 30.575586 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.9
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6