N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 683107
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)Cn1ncc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)Cn1ncc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N6O/c1-15-5-7-16(8-6-15)18-12-23-27(13-18)14-21(28)24-20-10-19(25-26(20)2)17-4-3-9-22-11-17/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: DVUZCFQWYJKGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-2-[4-(4-methylphenyl)pyrazol-1-yl]acetamide
• Synonyms: 2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.990349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7882848
• LogD (pH = 7.4): 2.8063545
• Log P: 2.8065922
• Molar Refractivity: 130.2647 cm^3
• Polarizability: 42.979454 Å^3
• Polar Surface Area: 77.63 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: 2.92
• LOG S: -4.41
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5