N-[(1-benzylpyrrolidin-3-yl)methyl]pyridazine-4-carboxamide

• ChemBase ID: 332376
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C(=O)(c1cnncc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccnnc1)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O/c22-17(16-6-8-19-20-11-16)18-10-15-7-9-21(13-15)12-14-4-2-1-3-5-14/h1-6,8,11,15H,7,9-10,12-13H2,(H,18,22)
• InChIKey: RPPFJVWCIIPPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]pyridazine-4-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]pyridazine-4-carboxamide
• Synonyms: N-[(1-benzyl-3-pyrrolidinyl)methyl]-4-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.076288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5578208
• LogD (pH = 7.4): -0.97976106
• Log P: 0.6589879
• Molar Refractivity: 87.9214 cm^3
• Polarizability: 32.8168 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5