N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 331394
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1=C(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C17H26N4O3/c1-20-15(22)8-7-14(19-20)17(24)18-13-9-16(23)21(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,18,24)
• InChIKey: AKACLUMILYVHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53563493
• LogD (pH = 7.4): 0.5356348
• Log P: 0.53563505
• Molar Refractivity: 88.6237 cm^3
• Polarizability: 34.26613 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.5
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4