N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 412660
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c1-34-23-10-6-5-9-21(23)11-24(32)29-22-14-28-31(17-22)18-25(33)26-12-20-13-27-30(16-20)15-19-7-3-2-4-8-19/h2-10,13-14,16-17H,11-12,15,18H2,1H3,(H,26,33)(H,29,32)
• InChIKey: MVPGBGIWOLTHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetamide
• Synonyms: N-[1-(2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.70322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0869226
• LogD (pH = 7.4): 2.0869863
• Log P: 2.0870078
• Molar Refractivity: 151.9416 cm^3
• Polarizability: 48.622105 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.01
• LOG S: -6.02
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 9