3-(5-methyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 697939
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: C1(N(C(=O)CCn2nccc2C)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCn1nccc1C
• InChI: InChI=1S/C16H25N5O3/c1-13-2-4-18-21(13)6-3-15(22)20-7-5-17-12-14(20)16(23)19-8-10-24-11-9-19/h2,4,14,17H,3,5-12H2,1H3
• InChIKey: SKWUDTGIPGBXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methylpyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 4-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.808395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0408735
• LogD (pH = 7.4): -1.634574
• Log P: -1.468007
• Molar Refractivity: 99.7861 cm^3
• Polarizability: 34.23647 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.63
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4