N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 407459
• 分子式: C15H13FN4O2
• 平均质量: 300.2877232
• 单一同位素质量: 300.1022539
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H13FN4O2/c16-10-1-2-11-12(6-10)20-14(19-11)7-18-15(22)13-5-9(8-21)3-4-17-13/h1-6,21H,7-8H2,(H,18,22)(H,19,20)
• InChIKey: ZHQUTGKRUBGGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-4-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.550624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54680604
• LogD (pH = 7.4): 0.67306525
• Log P: 0.67499
• 摩尔折射率: 77.3866 cm^3
• 极化性: 30.154425 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 0.18
• LOG S: -2.85
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4