N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 667022
• Molecular Formular: C14H13ClN6O
• Molecular Mass: 316.74562
• Monoisotopic Mass: 316.08393675
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1ncn[nH]1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1ncn[nH]1)Cc1ccccc1Cl
• InChI: InChI=1S/C14H13ClN6O/c1-9-6-18-21(7-10-4-2-3-5-11(10)15)13(9)19-14(22)12-16-8-17-20-12/h2-6,8H,7H2,1H3,(H,19,22)(H,16,17,20)
• InChIKey: RNYCQJAQORUGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.859971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2666621
• LogD (pH = 7.4): 1.133693
• Log P: 2.41943
• Molar Refractivity: 96.5455 cm^3
• Polarizability: 30.747248 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.9
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4