2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 610572
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1c(N2CC(CNC3CC(CC(C3)(C)C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C20H34N4O/c1-19(2)9-16(10-20(3,4)14-19)21-11-15-6-7-24(13-15)17-8-18(25)23(5)22-12-17/h8,12,15-16,21H,6-7,9-11,13-14H2,1-5H3
• InChIKey: WXXPWOVOKWXJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-methyl-5-(3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}-1-pyrrolidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96338403
• LogD (pH = 7.4): -0.855582
• Log P: 2.2770765
• Molar Refractivity: 103.888 cm^3
• Polarizability: 39.736168 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.42
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4