4-[5-(but-3-en-1-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase ID: 646881
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1(nc(nc1CCC=C)C1CC1)c1c(cncc1)C
• Canonical SMILES: C=CCCc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C15H18N4/c1-3-4-5-14-17-15(12-6-7-12)18-19(14)13-8-9-16-10-11(13)2/h3,8-10,12H,1,4-7H2,2H3
• InChIKey: CCASVLIUBNYTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(but-3-en-1-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[5-(but-3-en-1-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyridine
• Synonyms: 4-(5-but-3-en-1-yl-3-cyclopropyl-1H-1,2,4-triazol-1-yl)-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2614272
• LogD (pH = 7.4): 2.7765913
• Log P: 3.2573354
• Molar Refractivity: 76.8154 cm^3
• Polarizability: 29.1554 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -3.52
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5