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

• ChemBase编号: 380695
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H13N5OS/c1-8-3-7-19-10(8)11-13-4-6-17(11)5-2-9-14-12(18)16-15-9/h3-4,6-7H,2,5H2,1H3,(H2,14,15,16,18)
• InChIKey: WHRRINJAKABXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4987476
• LogD (pH = 7.4): 1.7403585
• Log P: 1.7722749
• 摩尔折射率: 82.2481 cm^3
• 极化性: 27.50148 Å^3
• 极化表面积: 71.31 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: 2
• Log P: 0.11
• LOG S: -2.61
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4