N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 848778
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)c1ncc(nc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C15H14FN5O/c1-9-7-19-13(8-18-9)15(22)17-5-4-14-20-11-3-2-10(16)6-12(11)21-14/h2-3,6-8H,4-5H2,1H3,(H,17,22)(H,20,21)
• InChIKey: QHIQIVPRJALIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-5-methylpyrazine-2-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.403321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3264322
• LogD (pH = 7.4): 0.5882498
• Log P: 0.59305024
• 摩尔折射率: 77.7047 cm^3
• 极化性: 30.407824 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.55
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4