4-chloro-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 568083
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(cc3)Cl)O)CC2)cnn(c1=O)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H19ClN4O3/c1-21-16(24)7-13(9-20-21)22-5-4-11(10-22)8-19-17(25)14-3-2-12(18)6-15(14)23/h2-3,6-7,9,11,23H,4-5,8,10H2,1H3,(H,19,25)
• InChIKey: CFHCKVRPTYSWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-chloro-2-hydroxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 4-chloro-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4525933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4898129
• LogD (pH = 7.4): 1.2220124
• Log P: 1.4945934
• Molar Refractivity: 96.9518 cm^3
• Polarizability: 35.517124 Å^3
• Polar Surface Area: 85.24 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: 1.76
• LOG S: -2.77
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4