N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 391970
• Molecular Formular: C18H14N4O3S2
• Molecular Mass: 398.45876
• Monoisotopic Mass: 398.05073233
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H14N4O3S2/c23-15-11-4-1-2-5-12(11)18(25)22(21-15)8-7-19-16(24)13-10-27-17(20-13)14-6-3-9-26-14/h1-6,9-10H,7-8H2,(H,19,24)(H,21,23)
• InChIKey: WBGMCSKZJBPPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.06164
• LogD (pH = 7.4): 2.0616398
• Log P: 2.06164
• Molar Refractivity: 112.4035 cm^3
• Polarizability: 38.227055 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.78
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 5