6-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 583018
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C(C)C)c1n[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(n[nH]1)c1nc(nn1c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C16H15N5O3/c1-9(2)15-17-16(11-4-6-14(22)19-18-11)21(20-15)10-3-5-12-13(7-10)24-8-23-12/h3-7,9H,8H2,1-2H3,(H,19,22)
• InChIKey: RCUONUSVVVFCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]-2H-pyridazin-3-one
• Synonyms: 6-[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.245335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6203976
• LogD (pH = 7.4): 2.619839
• Log P: 2.6204052
• Molar Refractivity: 87.3091 cm^3
• Polarizability: 32.794537 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -3.31
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 3