N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 462999
• Molecular Formular: C15H17FN4OS
• Molecular Mass: 320.3850832
• Monoisotopic Mass: 320.1107104
• SMILES: C1(CC1)(C(=O)NCCCc1sc(nn1)N)c1c(F)cccc1
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C15H17FN4OS/c16-11-5-2-1-4-10(11)15(7-8-15)13(21)18-9-3-6-12-19-20-14(17)22-12/h1-2,4-5H,3,6-9H2,(H2,17,20)(H,18,21)
• InChIKey: MHYPOFQZLHGQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.7132225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7593838
• LogD (pH = 7.4): 1.7593876
• Log P: 1.7593879
• Molar Refractivity: 84.4731 cm^3
• Polarizability: 31.081934 Å^3
• Polar Surface Area: 80.9 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.31
• Polar Surface Area: 80.9 Å^2