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

• ChemBase编号: 520378
• 分子式: C16H14FN5O
• 平均质量: 311.3136632
• 单一同位素质量: 311.11823831
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H14FN5O/c1-10-7-19-13(8-18-10)9-20-16(23)15-6-14(21-22-15)11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: APTOMYOLFQIPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9494092
• LogD (pH = 7.4): 0.9455304
• Log P: 0.94949526
• 摩尔折射率: 82.9467 cm^3
• 极化性: 31.992523 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.426776

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.05
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4