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

• ChemBase ID: 314995
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N6O/c1-13-11-14(2)26(24-13)12-16-6-8-17(9-7-16)20(27)25-10-4-5-18(25)19-21-15(3)22-23-19/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,21,22,23)
• InChIKey: VUKOWGUQEOQZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.335443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2628148
• LogD (pH = 7.4): 2.2199523
• Log P: 2.2662482
• Molar Refractivity: 116.8988 cm^3
• Polarizability: 38.772026 Å^3
• Polar Surface Area: 79.7 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: 0.23
• LOG S: -3.36
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4