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

• ChemBase ID: 725684
• Molecular Formular: C12H17N5
• Molecular Mass: 231.29688
• Monoisotopic Mass: 231.14839557
• SMILES: n1c(n[nH]c1CCc1c([nH]nc1C)C)C1CC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H17N5/c1-7-10(8(2)15-14-7)5-6-11-13-12(17-16-11)9-3-4-9/h9H,3-6H2,1-2H3,(H,14,15)(H,13,16,17)
• InChIKey: KSEFFZGBRKSZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.438807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9591134
• LogD (pH = 7.4): 1.9630775
• Log P: 1.963519
• Molar Refractivity: 68.1353 cm^3
• Polarizability: 24.43382 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -1.49
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4