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

• ChemBase ID: 598286
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(C(NC(=O)c2cn(nc2)c2c(OC)cccc2)C2CC2)ncnn1CC
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(c1ncnn1CC)C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-3-24-18(20-12-22-24)17(13-8-9-13)23-19(26)14-10-21-25(11-14)15-6-4-5-7-16(15)27-2/h4-7,10-13,17H,3,8-9H2,1-2H3,(H,23,26)
• InChIKey: CNEFTEJXVCQXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8639878
• LogD (pH = 7.4): 1.8640298
• Log P: 1.864031
• Molar Refractivity: 113.311 cm^3
• Polarizability: 38.536903 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.66
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7