3-(4-methyl-1H-imidazol-5-yl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 446223
• 分子式: C11H11N5OS
• 平均质量: 261.30294
• 单一同位素质量: 261.068431
• SMILES: c1(n(c(=O)[nH]n1)Cc1sccc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C11H11N5OS/c1-7-9(13-6-12-7)10-14-15-11(17)16(10)5-8-3-2-4-18-8/h2-4,6H,5H2,1H3,(H,12,13)(H,15,17)
• InChIKey: ZVZAGFUVPHRFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-imidazol-5-yl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(4-methyl-1H-imidazol-5-yl)-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.566364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0834618
• LogD (pH = 7.4): 1.085461
• Log P: 1.0882479
• 摩尔折射率: 67.6591 cm^3
• 极化性: 25.091927 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.42
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3