N-propyl-2-{4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase ID: 320568
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(C(=O)N2C(CC(=O)NCCC)COCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: CCCNC(=O)CC1COCCN1C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C17H22N4O3S/c1-2-4-18-16(22)8-13-10-24-6-5-21(13)17(23)15-9-14(19-20-15)12-3-7-25-11-12/h3,7,9,11,13H,2,4-6,8,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: KDHFOKGKSKGKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-2-{4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-propyl-2-{4-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]morpholin-3-yl}acetamide
• Synonyms: N-propyl-2-(4-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.233123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1611764
• LogD (pH = 7.4): 1.1550919
• Log P: 1.1612675
• Molar Refractivity: 95.8849 cm^3
• Polarizability: 37.364563 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.63
• LOG S: -2.62
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6