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

• ChemBase ID: 672622
• Molecular Formular: C16H16ClN5
• Molecular Mass: 313.78474
• Monoisotopic Mass: 313.10942322
• SMILES: n1n(c(nc1C1CC1)CCn1ncc(c1)Cl)c1ccccc1
• Canonical SMILES: Clc1cnn(c1)CCc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C16H16ClN5/c17-13-10-18-21(11-13)9-8-15-19-16(12-6-7-12)20-22(15)14-4-2-1-3-5-14/h1-5,10-12H,6-9H2
• InChIKey: QINFTCDHGUNKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5416942
• LogD (pH = 7.4): 3.5418494
• Log P: 3.5418513
• Molar Refractivity: 97.9646 cm^3
• Polarizability: 33.06175 Å^3
• Polar Surface Area: 48.53 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: 3.32
• LOG S: -4.32
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5