N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 383023
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: N1=C(C(=O)Nc2c(N3CCN(CC3)CC)c(Cl)ccc2)CCC(=O)N1
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H22ClN5O2/c1-2-22-8-10-23(11-9-22)16-12(18)4-3-5-13(16)19-17(25)14-6-7-15(24)21-20-14/h3-5H,2,6-11H2,1H3,(H,19,25)(H,21,24)
• InChIKey: QDJGUWZVCGSNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.563197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37521568
• LogD (pH = 7.4): 1.7411534
• Log P: 1.8876126
• Molar Refractivity: 99.4717 cm^3
• Polarizability: 36.846134 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.53
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4