1-{3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 456667
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: n1nc2c(n1CCCn1c(c3c(ccs3)C)ncc1)cccc2
• Canonical SMILES: Cc1ccsc1c1nccn1CCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H17N5S/c1-13-7-12-23-16(13)17-18-8-11-21(17)9-4-10-22-15-6-3-2-5-14(15)19-20-22/h2-3,5-8,11-12H,4,9-10H2,1H3
• InChIKey: RSLGVFNAZKFIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-{3-[2-(3-methylthiophen-2-yl)imidazol-1-yl]propyl}-1,2,3-benzotriazole
• 别名: 1-{3-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.4328935
• LogD (pH = 7.4): 3.7019825
• Log P: 3.7071846
• 摩尔折射率: 113.1127 cm^3
• 极化性: 36.23568 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.05
• LOG S: -4.16
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0