3-(5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 575323
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N6S/c1-12-5-10-24-15(12)17-19-7-9-23(17)8-4-14-20-16(22-21-14)13-3-2-6-18-11-13/h2-3,5-7,9-11H,4,8H2,1H3,(H,20,21,22)
• InChIKey: YCXOVRXGWJFTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 3-(5-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.522785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8248458
• LogD (pH = 7.4): 3.1040585
• Log P: 3.1125898
• 摩尔折射率: 115.6969 cm^3
• 极化性: 36.25226 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.29
• LOG S: -3.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5