N-[(4-fluorophenyl)methyl]-N-(1-phenylethyl)pyrazine-2-carboxamide

• ChemBase编号: 596704
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: N(C(=O)c1nccnc1)(C(c1ccccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cnccn1)C(c1ccccc1)C
• InChI: InChI=1S/C20H18FN3O/c1-15(17-5-3-2-4-6-17)24(14-16-7-9-18(21)10-8-16)20(25)19-13-22-11-12-23-19/h2-13,15H,14H2,1H3
• InChIKey: YXXZBIBMCBSIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(1-phenylethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(1-phenylethyl)pyrazine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(1-phenylethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2299666
• LogD (pH = 7.4): 3.2299669
• Log P: 3.2299669
• 摩尔折射率: 94.1044 cm^3
• 极化性: 35.734024 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.17
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5