5-fluoro-2-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 458136
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cn3c(nc(c3)C)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C20H18FN5O/c1-12-10-25-11-13(4-7-18(25)22-12)20(27)26-8-2-3-17(26)19-23-15-6-5-14(21)9-16(15)24-19/h4-7,9-11,17H,2-3,8H2,1H3,(H,23,24)
• InChIKey: HFLNWYPRLVLFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]pyrrolidin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2764207
• LogD (pH = 7.4): 2.0112066
• Log P: 2.0332654
• 摩尔折射率: 99.7525 cm^3
• 极化性: 38.087837 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.31
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2