N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 739981
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C1CC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(o1)C)NCc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C19H25N5O3/c1-12-2-5-15(27-12)11-24-7-6-20-19(26)17(24)9-18(25)21-10-14-8-16(23-22-14)13-3-4-13/h2,5,8,13,17H,3-4,6-7,9-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: GDDLSGYPICJZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.268369
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.67395955
• LogD (pH = 7.4): -0.043727286
• Log P: -0.025212208
• Molar Refractivity: 100.3449 cm^3
• Polarizability: 38.068943 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.12
• LOG S: -3.12
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 7