N-[1-({[(1-benzyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 561554
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1cnn(c1)Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c32-24(11-12-34-23-9-5-2-6-10-23)29-22-15-28-31(18-22)19-25(33)26-13-21-14-27-30(17-21)16-20-7-3-1-4-8-20/h1-10,14-15,17-18H,11-13,16,19H2,(H,26,33)(H,29,32)
• InChIKey: ISGANQHBJYNDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(1-benzyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[(1-benzylpyrazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1641703
• LogD (pH = 7.4): 2.164237
• Log P: 2.1642556
• Molar Refractivity: 151.418 cm^3
• Polarizability: 48.625694 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.47
• LOG S: -6.0
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 11