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

• ChemBase编号: 778916
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1nc(cn1CC1(Cn2c(ncc2)C)CC1)c1cc2c(occ2)cc1
• Canonical SMILES: Cc1nccn1CC1(CC1)Cn1nnc(c1)c1ccc2c(c1)cco2
• InChI: InChI=1S/C19H19N5O/c1-14-20-7-8-23(14)12-19(5-6-19)13-24-11-17(21-22-24)15-2-3-18-16(10-15)4-9-25-18/h2-4,7-11H,5-6,12-13H2,1H3
• InChIKey: DNKYIDIQEYADKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-5-yl)-1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-benzofuran-5-yl)-1-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,2,3-triazole
• 别名: 4-(1-benzofuran-5-yl)-1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}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): 1.7979861
• LogD (pH = 7.4): 2.5670047
• Log P: 2.8103297
• 摩尔折射率: 105.1274 cm^3
• 极化性: 38.09903 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: 2.14
• LOG S: -3.46
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5