[(1S)-1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]dipropylamine

• ChemBase ID: 433760
• Molecular Formular: C13H24N4
• Molecular Mass: 236.35646
• Monoisotopic Mass: 236.20009679
• SMILES: n1c([nH]nc1C1CC1)[C@@H](N(CCC)CCC)C
• Canonical SMILES: CCCN([C@H](c1[nH]nc(n1)C1CC1)C)CCC
• InChI: InChI=1S/C13H24N4/c1-4-8-17(9-5-2)10(3)12-14-13(16-15-12)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,14,15,16)/t10-/m0/s1
• InChIKey: OUTPMDRFECBCLW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]dipropylamine
• IUPAC Traditional name: [(1S)-1-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]dipropylamine
• Synonyms: N-[(1S)-1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-propylpropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.4198728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9018462
• LogD (pH = 7.4): 1.8088217
• Log P: 1.8322756
• Molar Refractivity: 71.8519 cm^3
• Polarizability: 27.226007 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -1.59
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7