N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 517933
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H17N3O2/c1-10-2-4-11(5-3-10)9-15(6-7-15)16-14(20)12-8-13(19)18-17-12/h2-5,8H,6-7,9H2,1H3,(H,16,20)(H2,17,18,19)
• InChIKey: XOOGQWPWCXXQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-[1-(4-methylbenzyl)cyclopropyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.958599
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5841419
• LogD (pH = 7.4): -0.047086224
• Log P: 1.1534195
• Molar Refractivity: 87.1754 cm^3
• Polarizability: 28.686312 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.34
• LOG S: -2.32
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4