4-(1-methyl-5-{spiro[2.4]heptan-1-yl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 532867
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1c(C2C3(C2)CCCC3)n(nc1c1ccncc1)C
• Canonical SMILES: Cn1nc(nc1C1CC21CCCC2)c1ccncc1
• InChI: InChI=1S/C15H18N4/c1-19-14(12-10-15(12)6-2-3-7-15)17-13(18-19)11-4-8-16-9-5-11/h4-5,8-9,12H,2-3,6-7,10H2,1H3
• InChIKey: ICQUQVQABPSLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-5-{spiro[2.4]heptan-1-yl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 4-(1-methyl-5-{spiro[2.4]heptan-1-yl}-1,2,4-triazol-3-yl)pyridine
• Synonyms: 4-(1-methyl-5-spiro[2.4]hept-1-yl-1H-1,2,4-triazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7558277
• LogD (pH = 7.4): 2.7570715
• Log P: 2.7570872
• Molar Refractivity: 95.6531 cm^3
• Polarizability: 28.748522 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.15
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2