N-[3-(4H-1,2,4-triazol-4-yl)propyl]pyridin-3-amine

• ChemBase ID: 788842
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: n1(cnnc1)CCCNc1cnccc1
• Canonical SMILES: c1ccc(cn1)NCCCn1cnnc1
• InChI: InChI=1S/C10H13N5/c1-3-10(7-11-4-1)12-5-2-6-15-8-13-14-9-15/h1,3-4,7-9,12H,2,5-6H2
• InChIKey: TVBWVYBQKFSBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4H-1,2,4-triazol-4-yl)propyl]pyridin-3-amine
• IUPAC Traditional name: N-[3-(1,2,4-triazol-4-yl)propyl]pyridin-3-amine
• Synonyms: N-[3-(4H-1,2,4-triazol-4-yl)propyl]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0739393
• LogD (pH = 7.4): -0.77158153
• Log P: -0.7652135
• Molar Refractivity: 61.117 cm^3
• Polarizability: 21.548058 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.04
• LOG S: -2.03
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5