4-(1-benzyl-1H-imidazol-2-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 580298
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-6-20-19(15-24-25-20)22(28)26-12-9-18(10-13-26)21-23-11-14-27(21)16-17-7-4-3-5-8-17/h3-5,7-8,11,14-15,18H,2,6,9-10,12-13,16H2,1H3,(H,24,25)
• InChIKey: UDDWHISEDRFTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4129126
• LogD (pH = 7.4): 3.0461674
• Log P: 3.074343
• Molar Refractivity: 111.1376 cm^3
• Polarizability: 41.65983 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -4.0
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6