5-(3-fluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 426948
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCc1nccnc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C17H16FN5O2/c18-12-2-1-3-15(8-12)25-11-14-9-16(23-22-14)17(24)21-5-4-13-10-19-6-7-20-13/h1-3,6-10H,4-5,11H2,(H,21,24)(H,22,23)
• InChIKey: HNUYGJVBPYIZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[2-(2-pyrazinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97460556
• LogD (pH = 7.4): 0.96660894
• Log P: 0.9747143
• 摩尔折射率: 88.9942 cm^3
• 极化性: 33.304955 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -5.03
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7