N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 721895
• Molecular Formular: C16H16FN5OS
• Molecular Mass: 345.3945432
• Monoisotopic Mass: 345.10595938
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C16H16FN5OS/c17-12-6-2-1-5-11(12)13-8-14(22-21-13)15(23)19-7-3-4-10-9-24-16(18)20-10/h1-2,5-6,8-9H,3-4,7H2,(H2,18,20)(H,19,23)(H,21,22)
• InChIKey: VDPCHVOKVLCYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.077174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2308629
• LogD (pH = 7.4): 2.2835991
• Log P: 2.2932608
• Molar Refractivity: 91.5055 cm^3
• Polarizability: 34.647175 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.63
• LOG S: -3.1
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6