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

• ChemBase编号: 449542
• 分子式: C15H15FN6O
• 平均质量: 314.3176032
• 单一同位素质量: 314.12913735
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H15FN6O/c1-8(14-19-9(2)20-22-14)18-15(23)12-7-17-21-13(12)10-4-3-5-11(16)6-10/h3-8H,1-2H3,(H,17,21)(H,18,23)(H,19,20,22)
• InChIKey: KWIHDCYPIDSLRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.931141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.077261
• LogD (pH = 7.4): 2.065378
• Log P: 2.0777295
• 摩尔折射率: 84.6205 cm^3
• 极化性: 31.577852 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: 0.8
• LOG S: -2.17
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4