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

• ChemBase编号: 509030
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)Cn1ncnc1
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)Cn1cncn1)C
• InChI: InChI=1S/C16H17FN6O/c1-3-13-15(11-4-6-12(17)7-5-11)16(22(2)21-13)20-14(24)8-23-10-18-9-19-23/h4-7,9-10H,3,8H2,1-2H3,(H,20,24)
• InChIKey: KCZJANOTCOZIAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7653859
• LogD (pH = 7.4): 1.7658486
• Log P: 1.7658558
• 摩尔折射率: 111.2251 cm^3
• 极化性: 33.527584 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5