5,6-dimethyl-2-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 580658
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-15-13-18(24)23(20-16(15)2)14-19(25)22-11-4-3-7-17(22)8-12-21-9-5-6-10-21/h13,17H,3-12,14H2,1-2H3
• InChIKey: BHANASURTGVNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)pyridazin-3-one
• Synonyms: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.582508
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5212562
• LogD (pH = 7.4): -1.1589681
• Log P: 0.8352567
• Molar Refractivity: 99.6291 cm^3
• Polarizability: 37.971066 Å^3
• Polar Surface Area: 56.22 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: 1.03
• LOG S: -2.61
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5