2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 738626
• Molecular Formular: C12H12N6O
• Molecular Mass: 256.26328
• Monoisotopic Mass: 256.10725903
• SMILES: c1(=O)n(ncc2c1cccc2)CCCn1nnnc1
• Canonical SMILES: O=c1n(CCCn2cnnn2)ncc2c1cccc2
• InChI: InChI=1S/C12H12N6O/c19-12-11-5-2-1-4-10(11)8-14-18(12)7-3-6-17-9-13-15-16-17/h1-2,4-5,8-9H,3,6-7H2
• InChIKey: UALIQFCPCRLVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[3-(1,2,3,4-tetrazol-1-yl)propyl]phthalazin-1-one
• Synonyms: 2-[3-(1H-tetrazol-1-yl)propyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45471135
• LogD (pH = 7.4): 0.4547115
• Log P: 0.4547115
• Molar Refractivity: 83.5052 cm^3
• Polarizability: 25.225555 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -2.66
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 4