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

• ChemBase ID: 824869
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H16N6O2S/c1-8(14-20-21-15(16)24-14)17-13(22)12-7-11(18-19-12)9-4-3-5-10(6-9)23-2/h3-8H,1-2H3,(H2,16,21)(H,17,22)(H,18,19)
• InChIKey: ILJMFCPMEPTNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.350827
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1438465
• LogD (pH = 7.4): 1.1392077
• Log P: 1.1439257
• Molar Refractivity: 92.7638 cm^3
• Polarizability: 34.802105 Å^3
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.21
• LOG S: -3.2
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 5