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

• ChemBase编号: 464267
• 分子式: C11H11N5OS
• 平均质量: 261.30294
• 单一同位素质量: 261.068431
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)Cc1sccc1
• Canonical SMILES: Cn1ccc(n1)c1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C11H11N5OS/c1-15-5-4-9(14-15)10-12-13-11(17)16(10)7-8-3-2-6-18-8/h2-6H,7H2,1H3,(H,13,17)
• InChIKey: AKEJTGCSWDBSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.559207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9690154
• LogD (pH = 7.4): 1.9662834
• Log P: 1.969057
• 摩尔折射率: 78.7667 cm^3
• 极化性: 25.083588 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 1.62
• LOG S: -2.49
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3