3-cyclopropyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 661006
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1c(n[nH]c1CCn1cccc1)C1CC1
• Canonical SMILES: C1CC1c1nc([nH]n1)CCn1cccc1
• InChI: InChI=1S/C11H14N4/c1-2-7-15(6-1)8-5-10-12-11(14-13-10)9-3-4-9/h1-2,6-7,9H,3-5,8H2,(H,12,13,14)
• InChIKey: MOBYZWJWOJSRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[2-(pyrrol-1-yl)ethyl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.202612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2067208
• LogD (pH = 7.4): 2.2065907
• Log P: 2.2072618
• Molar Refractivity: 59.2376 cm^3
• Polarizability: 21.79587 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.65
• LOG S: -1.23
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4