4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 692466
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N5O4/c1-3-24-10-15(13(2)21-24)20-19(26)23-7-6-22(18(25)11-23)9-14-4-5-16-17(8-14)28-12-27-16/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3,(H,20,26)
• InChIKey: ODZWCENRQBRQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methylpyrazol-4-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.172889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5351518
• LogD (pH = 7.4): 0.535303
• Log P: 0.5353754
• Molar Refractivity: 113.7453 cm^3
• Polarizability: 38.499306 Å^3
• Polar Surface Area: 88.93 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: 0.84
• LOG S: -2.73
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4