N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 865870
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)CCn2nccc2)C(CC(=O)NC2Cc3c(C2)cccc3)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1cccn1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O3/c26-20(23-18-12-16-4-1-2-5-17(16)13-18)14-19-15-28-11-10-25(19)21(27)6-9-24-8-3-7-22-24/h1-5,7-8,18-19H,6,9-15H2,(H,23,26)
• InChIKey: VEAHLOCBKYUQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(pyrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8421625
• LogD (pH = 7.4): 0.84229577
• Log P: 0.84229743
• Molar Refractivity: 115.956 cm^3
• Polarizability: 40.49362 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.85
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6