propan-2-yl 4-chloro-3-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}benzoate

• ChemBase ID: 735236
• Molecular Formular: C18H21ClN4O4
• Molecular Mass: 392.83674
• Monoisotopic Mass: 392.12513285
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C18H21ClN4O4/c1-11(2)27-18(26)12-5-6-14(19)15(7-12)21-16(24)10-23-17(25)8-13(9-20-23)22(3)4/h5-9,11H,10H2,1-4H3,(H,21,24)
• InChIKey: UCZDYSDANGLNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamido}benzoate
• Synonyms: isopropyl 4-chloro-3-({[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8955158
• LogD (pH = 7.4): 1.8954815
• Log P: 1.8955163
• Molar Refractivity: 104.9112 cm^3
• Polarizability: 38.44713 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -3.04
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7