5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 855340
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N6/c1-10-16-14(20-17-10)12-6-5-7-21(12)9-11-8-13(19-18-11)15(2,3)4/h8,12H,5-7,9H2,1-4H3,(H,18,19)(H,16,17,20)
• InChIKey: JTOBBDHEIWQJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 85.0211 cm^3
• Polarizability: 31.706333 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.358317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2404275
• LogD (pH = 7.4): 2.4070973
• Log P: 2.4546006

供应商提供(Chembridge)

• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.11