5-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 698142
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(n3nccc3)cc(cc2C)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H24N6/c1-13-10-14(2)16(18(11-13)25-9-5-7-20-25)12-24-8-4-6-17(24)19-21-15(3)22-23-19/h5,7,9-11,17H,4,6,8,12H2,1-3H3,(H,21,22,23)
• InChIKey: YBURSHYSAPFJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.392437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7409503
• LogD (pH = 7.4): 3.2308588
• Log P: 3.2902572
• Molar Refractivity: 101.7566 cm^3
• Polarizability: 38.22199 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -2.34
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4