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

• ChemBase ID: 522684
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C17H29N5O/c1-3-20-8-4-6-15(20)14-22-17(23)12-16(13-18-22)21-9-5-7-19(2)10-11-21/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: QZEXVFYVLGJSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• Synonyms: 2-[(1-ethylpyrrolidin-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): -5.7599525
• LogD (pH = 7.4): -2.3879318
• Log P: 0.35042274
• Molar Refractivity: 95.4462 cm^3
• Polarizability: 35.737175 Å^3
• Polar Surface Area: 42.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.2
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4