2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 426981
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5O2S/c24-16(11-23-17(25)15-6-2-1-5-13(15)9-20-23)19-10-14-12-26-18(21-14)22-7-3-4-8-22/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,19,24)
• InChIKey: SFJQUWMOOVNXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1-oxophthalazin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: 2-(1-oxo-2(1H)-phthalazinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0881605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7707323
• LogD (pH = 7.4): 1.7711053
• Log P: 1.7711109
• Molar Refractivity: 100.6194 cm^3
• Polarizability: 36.91911 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.12
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5