N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-2-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 494147
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(c(NC(=O)Cn2nc(cc2)c2cnccc2)ccn1)C(c1ccccc1)C
• Canonical SMILES: O=C(Nc1ccnn1C(c1ccccc1)C)Cn1ccc(n1)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-16(17-6-3-2-4-7-17)27-20(9-12-23-27)24-21(28)15-26-13-10-19(25-26)18-8-5-11-22-14-18/h2-14,16H,15H2,1H3,(H,24,28)
• InChIKey: ZGCJZRQSQDEXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.001086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.768113
• LogD (pH = 7.4): 2.7867484
• Log P: 2.7869935
• Molar Refractivity: 129.1187 cm^3
• Polarizability: 41.67433 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.15
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6