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

• ChemBase ID: 404641
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c3c(ccc(c3)C)C)n[nH]c2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C19H24N6/c1-12-6-7-13(2)16(9-12)18-15(10-20-23-18)11-25-8-4-5-17(25)19-21-14(3)22-24-19/h6-7,9-10,17H,4-5,8,11H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: XNASSIXRJFWUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.371417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5020607
• LogD (pH = 7.4): 3.7214754
• Log P: 3.691838
• Molar Refractivity: 101.8465 cm^3
• Polarizability: 38.91062 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.43
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4