3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-4-ethyl-4H-1,2,4-triazole

• ChemBase编号: 482128
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(CCc3n(cnn3)CC)ccn2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CCn1cnnc1CCn1ccnc1c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H21N5O/c1-4-23-12-21-22-17(23)7-9-24-10-8-20-19(24)18-14(3)15-11-13(2)5-6-16(15)25-18/h5-6,8,10-12H,4,7,9H2,1-3H3
• InChIKey: NVDNMRHWTDUWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-4-ethyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]ethyl}-4-ethyl-1,2,4-triazole
• 别名: 3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-4-ethyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.654875
• LogD (pH = 7.4): 2.7441142
• Log P: 2.745404
• 摩尔折射率: 109.2674 cm^3
• 极化性: 37.987434 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.8
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5