5-fluoro-2-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 519827
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(nn2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H20FN5O/c1-10(2)17-22-21-15(24-17)9-23-7-3-4-14(23)16-19-12-6-5-11(18)8-13(12)20-16/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: PCUBRARVUNQHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8298784
• LogD (pH = 7.4): 2.1734989
• Log P: 2.1801891
• 摩尔折射率: 88.8482 cm^3
• 极化性: 34.456467 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.87
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4