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

• ChemBase编号: 783218
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c2n(ccn2)CCSc2n(cnn2)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1nccn1CCSc1nncn1C
• InChI: InChI=1S/C18H19N5OS/c1-12-4-5-15-14(10-12)13(2)16(24-15)17-19-6-7-23(17)8-9-25-18-21-20-11-22(18)3/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: RZNUVRWHBLOXBJ-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}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-({2-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]ethyl}sulfanyl)-4-methyl-1,2,4-triazole
• 别名: 3-({2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}thio)-4-methyl-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): 3.1190772
• LogD (pH = 7.4): 3.207173
• Log P: 3.2084465
• 摩尔折射率: 112.4042 cm^3
• 极化性: 39.29158 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: 3.02
• LOG S: -4.36
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5