3-(3-fluorophenyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 603241
• 分子式: C15H15FN6O2
• 平均质量: 330.3170032
• 单一同位素质量: 330.12405197
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C15H15FN6O2/c1-22-12(19-21-15(22)24)5-6-17-14(23)11-8-18-20-13(11)9-3-2-4-10(16)7-9/h2-4,7-8H,5-6H2,1H3,(H,17,23)(H,18,20)(H,21,24)
• InChIKey: LZSJAJRQDGPGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.509889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.129619
• LogD (pH = 7.4): 1.1264219
• Log P: 1.1296833
• 摩尔折射率: 84.9037 cm^3
• 极化性: 32.206635 Å^3
• 极化表面积: 102.48 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: 3
• Log P: -0.68
• LOG S: -2.34
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 5