3-(4-benzyl-1H-pyrazol-5-yl)-1-(4-chloro-1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 514720
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C19H20ClN5O/c20-16-11-22-24-18(16)19(26)25-8-4-7-14(12-25)17-15(10-21-23-17)9-13-5-2-1-3-6-13/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,21,23)(H,22,24)
• InChIKey: RAJUFBOZMYPIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(4-chloro-1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-(4-chloro-1H-pyrazole-3-carbonyl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.116988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1159575
• LogD (pH = 7.4): 3.1152608
• Log P: 3.1160886
• Molar Refractivity: 103.1159 cm^3
• Polarizability: 38.14729 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.98
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4