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

• ChemBase ID: 595565
• Molecular Formular: C20H24N6O3
• Molecular Mass: 396.44296
• Monoisotopic Mass: 396.19098866
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCCCn1nccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCCn1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C20H24N6O3/c27-19(8-13-29-18-6-2-1-3-7-18)24-17-14-23-26(15-17)16-20(28)21-9-4-11-25-12-5-10-22-25/h1-3,5-7,10,12,14-15H,4,8-9,11,13,16H2,(H,21,28)(H,24,27)
• InChIKey: JUIMFNOHCSJGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5768365
• LogD (pH = 7.4): 0.5769705
• Log P: 0.57699
• Molar Refractivity: 131.1472 cm^3
• Polarizability: 40.98273 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: 1.46
• LOG S: -4.62
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 11