2-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 778608
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(C(=O)N2C(CC(=O)N3CCCC3)COCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-4-5-17(27-13)15-11-16(21-20-15)19(25)23-8-9-26-12-14(23)10-18(24)22-6-2-3-7-22/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,20,21)
• InChIKey: RKHOZQVQFKFMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.658375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39048108
• LogD (pH = 7.4): 0.36804357
• Log P: 0.39077666
• Molar Refractivity: 99.4848 cm^3
• Polarizability: 38.463715 Å^3
• Polar Surface Area: 91.67 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: -0.39
• LOG S: -2.89
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4