5-fluoro-2-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 713018
• 分子式: C20H20FN5
• 平均质量: 349.4047032
• 单一同位素质量: 349.17027389
• SMILES: c1(nc(n2c1cccc2)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H20FN5/c1-13-22-17(18-5-2-3-10-26(13)18)12-25-9-4-6-19(25)20-23-15-8-7-14(21)11-16(15)24-20/h2-3,5,7-8,10-11,19H,4,6,9,12H2,1H3,(H,23,24)
• InChIKey: USSQALCWNZSSKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5450739
• LogD (pH = 7.4): 1.9362322
• Log P: 2.4016924
• 摩尔折射率: 99.1507 cm^3
• 极化性: 39.288776 Å^3
• 极化表面积: 49.22 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: 2.47
• LOG S: -3.96
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3