5-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 318533
• Molecular Formular: C15H17FN6S
• Molecular Mass: 332.3990832
• Monoisotopic Mass: 332.12194379
• SMILES: s1c(nnc1CCCNCc1c(n[nH]c1)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCc1nnc(s1)N
• InChI: InChI=1S/C15H17FN6S/c16-12-5-3-10(4-6-12)14-11(9-19-21-14)8-18-7-1-2-13-20-22-15(17)23-13/h3-6,9,18H,1-2,7-8H2,(H2,17,22)(H,19,21)
• InChIKey: NFBNYDMJOGONMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2245789
• LogD (pH = 7.4): -0.23143709
• Log P: 1.9652399
• Molar Refractivity: 90.8729 cm^3
• Polarizability: 34.19664 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -1.75
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7