N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 632642
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C17H14FN5O/c1-22(10-16-20-13-6-5-11(18)9-14(13)21-16)17(24)15-4-2-3-12-7-8-19-23(12)15/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: OGVNSMHWQVRATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7980101
• LogD (pH = 7.4): 1.9454137
• Log P: 1.9477762
• 摩尔折射率: 97.7937 cm^3
• 极化性: 34.03032 Å^3
• 极化表面积: 66.29 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: 1.48
• LOG S: -3.93
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3