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

• ChemBase编号: 820343
• 分子式: C15H15FN6OS
• 平均质量: 346.3826032
• 单一同位素质量: 346.10120835
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CSc1nc[nH]n1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CSc1n[nH]cn1)C
• InChI: InChI=1S/C15H15FN6OS/c1-22(13(23)8-24-15-17-9-19-21-15)7-11-6-18-20-14(11)10-2-4-12(16)5-3-10/h2-6,9H,7-8H2,1H3,(H,18,20)(H,17,19,21)
• InChIKey: BLXAWTPJPZOGLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.060569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4433322
• LogD (pH = 7.4): 1.434362
• Log P: 1.4435577
• 摩尔折射率: 93.0023 cm^3
• 极化性: 34.930546 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6