6-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 579955
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2=NNC(=O)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-18-7-6-17(22-23-18)20(27)24-11-8-16(9-12-24)19-21-10-13-25(19)14-15-4-2-1-3-5-15/h1-5,10,13,16H,6-9,11-12,14H2,(H,23,26)
• InChIKey: RHZYRYADFYIICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73886937
• LogD (pH = 7.4): 1.3719907
• Log P: 1.4001502
• Molar Refractivity: 101.4789 cm^3
• Polarizability: 38.611786 Å^3
• Polar Surface Area: 79.59 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: -0.63
• LOG S: -2.64
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 4