2-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 840733
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1n(ccn1)Cc1ccccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-24-9-5-10-25(13-12-24)19-14-21(28)27(23-15-19)17-20-22-8-11-26(20)16-18-6-3-2-4-7-18/h2-4,6-8,11,14-15H,5,9-10,12-13,16-17H2,1H3
• InChIKey: CWCRASPGLHBHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(1-benzylimidazol-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• Synonyms: 2-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9286854
• LogD (pH = 7.4): -0.4616173
• Log P: 1.1367245
• Molar Refractivity: 111.871 cm^3
• Polarizability: 41.65135 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -3.18
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5