N-[(4-fluorophenyl)methyl]-N-propylpyrazine-2-carboxamide

• ChemBase编号: 569286
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: C(=O)(c1nccnc1)N(Cc1ccc(F)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O/c1-2-9-19(11-12-3-5-13(16)6-4-12)15(20)14-10-17-7-8-18-14/h3-8,10H,2,9,11H2,1H3
• InChIKey: DDMPVXUXLOZTQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9682488
• LogD (pH = 7.4): 1.9682491
• Log P: 1.9682491
• 摩尔折射率: 74.3456 cm^3
• 极化性: 28.007418 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: 1.76
• LOG S: -2.7
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5