3-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 670993
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCCCn1cncc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C15H16FN5O/c1-11-3-7-21-12(9-11)19-13(14(21)16)15(22)18-4-2-6-20-8-5-17-10-20/h3,5,7-10H,2,4,6H2,1H3,(H,18,22)
• InChIKey: MPGRFHBMFSCELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[3-(imidazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.59217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19857499
• LogD (pH = 7.4): 0.6627992
• Log P: 0.73149025
• 摩尔折射率: 81.5575 cm^3
• 极化性: 29.550276 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.12
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5