N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 535263
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C14H14N6O2S/c15-14-20-19-12(23-14)5-6-16-13(22)10-7-9(17-18-10)8-3-1-2-4-11(8)21/h1-4,7,21H,5-6H2,(H2,15,20)(H,16,22)(H,17,18)
• InChIKey: UIKWTLCQHIETLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816497
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6660599
• LogD (pH = 7.4): 0.6501054
• Log P: 0.6662801
• Molar Refractivity: 88.487 cm^3
• Polarizability: 32.90312 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.77
• LOG S: -1.68
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5