N-methyl-3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

• ChemBase ID: 388219
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1c([nH]nc1C1COCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C12H15N5O/c1-13-11-9(3-2-5-14-11)12-15-10(16-17-12)8-4-6-18-7-8/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)(H,15,16,17)
• InChIKey: ZSVMYPJTKWOSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]pyridin-2-amine
• Synonyms: N-methyl-3-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.698455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78975064
• LogD (pH = 7.4): 1.1512272
• Log P: 1.1800852
• Molar Refractivity: 80.9916 cm^3
• Polarizability: 25.864815 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -2.59
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 3