3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 343222
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H32N4O3/c1-20-15-21(2)30(28-20)13-11-26(31)29(18-23-5-3-12-27-16-23)17-22-7-9-24(10-8-22)33-19-25-6-4-14-32-25/h3,5,7-10,12,15-16,25H,4,6,11,13-14,17-19H2,1-2H3
• InChIKey: JBIKGZSBLXWHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5043414
• LogD (pH = 7.4): 2.5785868
• Log P: 2.5796344
• Molar Refractivity: 138.8884 cm^3
• Polarizability: 49.206932 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -5.08
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 10