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

• ChemBase编号: 833279
• 分子式: C15H15FN6O
• 平均质量: 314.3176032
• 单一同位素质量: 314.12913735
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H15FN6O/c1-8(14-18-9(2)19-22-14)17-15(23)13-7-12(20-21-13)10-5-3-4-6-11(10)16/h3-8H,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: LNTBWOSTLFXVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.745004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9528215
• LogD (pH = 7.4): 1.9345
• Log P: 1.953357
• 摩尔折射率: 84.498 cm^3
• 极化性: 31.583849 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.04
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4