2-methyl-5-(3-{[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 573060
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(c(c(nc1)c1ccccc1)C(C)C)CC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(c1n(cnc1c1ccccc1)CC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C22H27N5O/c1-16(2)22-21(18-7-5-4-6-8-18)23-15-27(22)14-17-9-10-26(13-17)19-11-20(28)25(3)24-12-19/h4-8,11-12,15-17H,9-10,13-14H2,1-3H3
• InChIKey: OBPZHIPCDYSDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-{[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{3-[(5-isopropyl-4-phenylimidazol-1-yl)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{3-[(5-isopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.105903
• LogD (pH = 7.4): 2.6739364
• Log P: 2.695136
• Molar Refractivity: 112.952 cm^3
• Polarizability: 43.255703 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.42
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5