1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 618026
• 分子式: C16H15N5S
• 平均质量: 309.3888
• 单一同位素质量: 309.10481651
• SMILES: c1(c2c(sc3c2cccc3)C)nnn(c1)CCc1nc[nH]c1
• Canonical SMILES: Cc1sc2c(c1c1nnn(c1)CCc1c[nH]cn1)cccc2
• InChI: InChI=1S/C16H15N5S/c1-11-16(13-4-2-3-5-15(13)22-11)14-9-21(20-19-14)7-6-12-8-17-10-18-12/h2-5,8-10H,6-7H2,1H3,(H,17,18)
• InChIKey: LFCPERKHTSDBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-methyl-1-benzothiophen-3-yl)-1,2,3-triazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-methyl-1-benzothien-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.373554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.656143
• LogD (pH = 7.4): 3.4299066
• Log P: 3.499679
• 摩尔折射率: 98.2236 cm^3
• 极化性: 35.101223 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4