4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 717909
• Molecular Formular: C19H15N5O3
• Molecular Mass: 361.3541
• Monoisotopic Mass: 361.11748937
• SMILES: c1(c2n[nH]c(=O)c3c2cccc3)n(nc(n1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)c1n[nH]c(=O)c2c1cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H15N5O3/c1-11-20-18(17-13-4-2-3-5-14(13)19(25)22-21-17)24(23-11)12-6-7-15-16(10-12)27-9-8-26-15/h2-7,10H,8-9H2,1H3,(H,22,25)
• InChIKey: RJIWXMCQWGPGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2H-phthalazin-1-one
• Synonyms: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.873924
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4111857
• LogD (pH = 7.4): 2.4110548
• Log P: 2.4111881
• Molar Refractivity: 98.7638 cm^3
• Polarizability: 36.858273 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -4.27
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 2