3-{2-[bis(propan-2-yl)carbamoyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 794233
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1c([nH]nc1c1c(C(=O)N(C(C)C)C(C)C)cccc1)C(=O)N
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1n[nH]c(n1)C(=O)N)C(C)C)C
• InChI: InChI=1S/C16H21N5O2/c1-9(2)21(10(3)4)16(23)12-8-6-5-7-11(12)14-18-15(13(17)22)20-19-14/h5-10H,1-4H3,(H2,17,22)(H,18,19,20)
• InChIKey: PLLYMBOZYGSBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[bis(propan-2-yl)carbamoyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-[2-(diisopropylcarbamoyl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-{2-[(diisopropylamino)carbonyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.748754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9112349
• LogD (pH = 7.4): 1.2471455
• Log P: 1.9343735
• Molar Refractivity: 100.0928 cm^3
• Polarizability: 33.274952 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.02
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5