1-cyclopropanecarbonyl-3-({4-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

• ChemBase ID: 712725
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)C2CC2)CCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccc(cc1)n1cccn1)C1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(18-4-5-18)25-11-1-3-16(13-25)14-26-15-20(23-24-26)17-6-8-19(9-7-17)27-12-2-10-22-27/h2,6-10,12,15-16,18H,1,3-5,11,13-14H2
• InChIKey: ZKRUHLUVADWSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-3-({4-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-3-({4-[4-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)piperidine
• Synonyms: 1-(cyclopropylcarbonyl)-3-({4-[4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6747198
• LogD (pH = 7.4): 2.6747777
• Log P: 2.6747785
• Molar Refractivity: 118.285 cm^3
• Polarizability: 42.4591 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.54
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5