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

• ChemBase ID: 862919
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(CC1)(C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N4O2/c1-23-18(25)11-17(13-22-23)24-10-7-15(14-24)12-21-19(26)20(8-9-20)16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,21,26)
• InChIKey: DNIMVQMWXPADSK-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-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5814705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1595532
• LogD (pH = 7.4): 1.1595541
• Log P: 1.1595541
• Molar Refractivity: 101.4908 cm^3
• Polarizability: 37.96434 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: 0.4
• LOG S: -2.11
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5