6-(2-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridazin-3-amine

• ChemBase ID: 703234
• Molecular Formular: C13H13N7O
• Molecular Mass: 283.28862
• Monoisotopic Mass: 283.11815807
• SMILES: n1nc([nH]n1)CNc1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H13N7O/c1-21-11-5-3-2-4-9(11)10-6-7-12(16-15-10)14-8-13-17-19-20-18-13/h2-7H,8H2,1H3,(H,14,16)(H,17,18,19,20)
• InChIKey: HXHYABDNZKNUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(2-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridazin-3-amine
• Synonyms: 6-(2-methoxyphenyl)-N-(1H-tetrazol-5-ylmethyl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1305404
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.42934448
• LogD (pH = 7.4): -0.8309914
• Log P: 0.46113408
• Molar Refractivity: 81.6993 cm^3
• Polarizability: 29.655209 Å^3
• Polar Surface Area: 101.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.16
• LOG S: -2.71
• Polar Surface Area: 101.5 Å^2
• Rotatable Bonds: 5