2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase编号: 739167
• 分子式: C12H18N6O2S
• 平均质量: 310.37532
• 单一同位素质量: 310.12119485
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C12H18N6O2S/c1-3-10-14-12(18-17-10)21-7-11(19)13-5-8-4-9(6-20-2)16-15-8/h4H,3,5-7H2,1-2H3,(H,13,19)(H,15,16)(H,14,17,18)
• InChIKey: UKGQRBCKIUCOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.2462435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.64656967
• LogD (pH = 7.4): 0.59125966
• Log P: 0.6473749
• 摩尔折射率: 82.5765 cm^3
• 极化性: 30.519386 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.76
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 8