6-fluoro-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 409847
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C16H15FN4O/c1-10-8-18-6-5-11(10)9-21(2)16(22)15-19-13-4-3-12(17)7-14(13)20-15/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: HXQWHYZJNIXMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3H-1,3-benzodiazole-2-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.393486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8216645
• LogD (pH = 7.4): 2.055937
• Log P: 2.0979652
• 摩尔折射率: 81.0308 cm^3
• 极化性: 31.284761 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3