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

• ChemBase ID: 555740
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H19N7O/c1-3-22-10-17-20-14(22)6-7-16-15(23)12-9-11(18-19-12)13-5-4-8-21(13)2/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,23)(H,18,19)
• InChIKey: FXKWRCGCATYSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06436979
• LogD (pH = 7.4): 0.06015634
• Log P: 0.064598925
• Molar Refractivity: 89.3505 cm^3
• Polarizability: 33.20891 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.0
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6