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

• ChemBase ID: 499280
• Molecular Formular: C14H12ClN5
• Molecular Mass: 285.73158
• Monoisotopic Mass: 285.07812309
• SMILES: n1c(c2cc(n3nccc3)ccc2Cl)[nH]nc1C1CC1
• Canonical SMILES: Clc1ccc(cc1c1[nH]nc(n1)C1CC1)n1cccn1
• InChI: InChI=1S/C14H12ClN5/c15-12-5-4-10(20-7-1-6-16-20)8-11(12)14-17-13(18-19-14)9-2-3-9/h1,4-9H,2-3H2,(H,17,18,19)
• InChIKey: CBVRQKNONDODNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6763544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4716997
• LogD (pH = 7.4): 3.296541
• Log P: 3.4746
• Molar Refractivity: 89.2112 cm^3
• Polarizability: 30.184952 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -2.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3