N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopentane-1-carboxamide

• ChemBase ID: 770704
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1c(N2CC(CNC(=O)C3(c4ccccc4)CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C22H28N4O2/c1-25-20(27)13-19(15-24-25)26-12-9-17(16-26)14-23-21(28)22(10-5-6-11-22)18-7-3-2-4-8-18/h2-4,7-8,13,15,17H,5-6,9-12,14,16H2,1H3,(H,23,28)
• InChIKey: UBOIFYTXGQLEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopentane-1-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopentane-1-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-phenylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0486903
• LogD (pH = 7.4): 2.0486915
• Log P: 2.0486915
• Molar Refractivity: 110.6928 cm^3
• Polarizability: 41.644142 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -3.28
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5