3-(2-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 704230
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCNc1cnccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H16FN5O/c18-14-6-2-1-5-13(14)15-10-16(23-22-15)17(24)21-9-8-20-12-4-3-7-19-11-12/h1-7,10-11,20H,8-9H2,(H,21,24)(H,22,23)
• InChIKey: OVGVPQQVEZZNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[2-(pyridin-3-ylamino)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[2-(3-pyridinylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.076127
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2277726
• LogD (pH = 7.4): 1.4901313
• Log P: 1.5043515
• 摩尔折射率: 90.7045 cm^3
• 极化性: 34.106647 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.1
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6