3-(3-methoxyphenyl)-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 860585
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1cc(n[nH]1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C16H18N6O3/c1-22-14(20-21-16(22)24)6-7-17-15(23)13-9-12(18-19-13)10-4-3-5-11(8-10)25-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,23)(H,18,19)(H,21,24)
• InChIKey: YYMRUWOLQGWXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.26581
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.74922186
• LogD (pH = 7.4): 0.74362665
• Log P: 0.74931115
• Molar Refractivity: 91.028 cm^3
• Polarizability: 35.024467 Å^3
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -1.65
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 6