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

• ChemBase ID: 769255
• Molecular Formular: C17H20FN5S
• Molecular Mass: 345.4376032
• Monoisotopic Mass: 345.14234489
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(nns2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1snnc1C(C)C
• InChI: InChI=1S/C17H20FN5S/c1-10(2)16-15(24-22-21-16)9-23-7-3-4-14(23)17-19-12-6-5-11(18)8-13(12)20-17/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: DHUREVGVMLJRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9820724
• LogD (pH = 7.4): 3.8215296
• Log P: 3.8550653
• Molar Refractivity: 92.8285 cm^3
• Polarizability: 36.267887 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -3.49
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4