N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 488930
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16FN5O/c1-11-5-4-8-15-23-16(17(19)24(11)15)18(25)20-10-9-14-21-12-6-2-3-7-13(12)22-14/h2-8H,9-10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: SUGKZBYZAABJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.381839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5448656
• LogD (pH = 7.4): 1.7677822
• Log P: 1.771654
• 摩尔折射率: 92.4096 cm^3
• 极化性: 35.141922 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.76
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4