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

• ChemBase ID: 458168
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCCn1ncc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C24H26N6O3/c31-23(11-14-33-21-8-2-1-3-9-21)28-20-16-26-29(17-20)18-24(32)25-12-6-13-30-22-10-5-4-7-19(22)15-27-30/h1-5,7-10,15-17H,6,11-14,18H2,(H,25,32)(H,28,31)
• InChIKey: QAAJAHBTPRJCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5958369
• LogD (pH = 7.4): 1.5958499
• Log P: 1.5958679
• Molar Refractivity: 147.4749 cm^3
• Polarizability: 48.450077 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: 2.84
• LOG S: -5.92
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 11