dipropyl[(1S)-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]amine

• ChemBase ID: 500491
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n1c(noc1[C@@H](N(CCC)CCC)C)c1nnccc1
• Canonical SMILES: CCCN([C@H](c1onc(n1)c1cccnn1)C)CCC
• InChI: InChI=1S/C14H21N5O/c1-4-9-19(10-5-2)11(3)14-16-13(18-20-14)12-7-6-8-15-17-12/h6-8,11H,4-5,9-10H2,1-3H3/t11-/m0/s1
• InChIKey: KFKMJMYKWGKQFG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dipropyl[(1S)-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]amine
• IUPAC Traditional name: dipropyl[(1S)-1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]amine
• Synonyms: N-propyl-N-{(1S)-1-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45313984
• LogD (pH = 7.4): 1.3235239
• Log P: 2.4755511
• Molar Refractivity: 90.3284 cm^3
• Polarizability: 30.207829 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.69
• LOG S: -2.5
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 7