2-benzyl-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 487003
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(NC(=O)N2C(C(=O)NCC2)Cc2ccccc2)cc(nn1C)C1CC1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C19H23N5O2/c1-23-17(12-15(22-23)14-7-8-14)21-19(26)24-10-9-20-18(25)16(24)11-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: HRBYIRVNVXABKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(5-cyclopropyl-2-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-benzyl-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.085046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7010474
• LogD (pH = 7.4): 1.7013578
• Log P: 1.7013626
• Molar Refractivity: 109.4859 cm^3
• Polarizability: 37.089104 Å^3
• Polar Surface Area: 79.26 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: 0.65
• LOG S: -2.33
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4