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

• ChemBase编号: 677941
• 分子式: C17H19FN6OS
• 平均质量: 374.4357632
• 单一同位素质量: 374.13250848
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(cc1C)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H19FN6OS/c1-11-8-12(2)23(22-11)10-16(25)19-9-15-20-21-17(26-3)24(15)14-6-4-13(18)5-7-14/h4-8H,9-10H2,1-3H3,(H,19,25)
• InChIKey: LLRVQOLDZXRDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.03302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6797425
• LogD (pH = 7.4): 1.6822346
• Log P: 1.6822757
• 摩尔折射率: 122.0589 cm^3
• 极化性: 37.797516 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -5.73
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5