3-fluoro-5-methyl-N-[(1R,2S)-2-phenylcyclopropyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 865966
• 分子式: C18H16FN3O
• 平均质量: 309.3375432
• 单一同位素质量: 309.12774037
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C18H16FN3O/c1-11-6-5-9-15-21-16(17(19)22(11)15)18(23)20-14-10-13(14)12-7-3-2-4-8-12/h2-9,13-14H,10H2,1H3,(H,20,23)/t13-,14+/m0/s1
• InChIKey: HIWNNJBHWGGTHF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-[(1R,2S)-2-phenylcyclopropyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-[(1R,2S)-2-phenylcyclopropyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-[(1R*,2S*)-2-phenylcyclopropyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4150028
• LogD (pH = 7.4): 2.4150648
• Log P: 2.4150848
• 摩尔折射率: 86.6379 cm^3
• 极化性: 31.947018 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.69
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3