3-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 439190
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)Cc2cnccc2)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-15(27)19-12-20(25-24-19)22(28)26(14-16-6-5-11-23-13-16)21-10-4-8-17-7-2-3-9-18(17)21/h2-3,5-7,9,11-13,21H,4,8,10,14H2,1H3,(H,24,25)
• InChIKey: GYISIUBQJKEHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.824347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5847433
• LogD (pH = 7.4): 2.5230994
• Log P: 2.658988
• Molar Refractivity: 107.7756 cm^3
• Polarizability: 40.4079 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -1.45
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5