3-(4-benzyl-1H-pyrazol-5-yl)-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase ID: 414494
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H27N5O/c29-22(23(8-9-23)16-27-12-10-24-17-27)28-11-4-7-19(15-28)21-20(14-25-26-21)13-18-5-2-1-3-6-18/h1-3,5-6,10,12,14,17,19H,4,7-9,11,13,15-16H2,(H,25,26)
• InChIKey: GUPWSEDDSOKBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0878353
• LogD (pH = 7.4): 2.5522606
• Log P: 2.6199033
• Molar Refractivity: 113.6483 cm^3
• Polarizability: 43.066116 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: 2.26
• LOG S: -3.97
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6