N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 360263
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)c1[nH]nc(c1)C
• Canonical SMILES: Cc1nn(c(c1)NC(=O)c1[nH]nc(c1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5O/c1-10-7-14(20-19-10)16(23)18-15-8-11(2)21-22(15)9-12-5-3-4-6-13(12)17/h3-8H,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: LVVLWJMTZNZSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3970556
• LogD (pH = 7.4): 2.3947256
• Log P: 2.3977249
• Molar Refractivity: 101.9135 cm^3
• Polarizability: 33.34021 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.37
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4