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

• ChemBase ID: 645691
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H25N5O/c1-2-14-11-19-21-16(14)15-5-3-9-22(12-15)17(24)18(6-7-18)13-23-10-4-8-20-23/h4,8,10-11,15H,2-3,5-7,9,12-13H2,1H3,(H,19,21)
• InChIKey: LYOPCJJFFVKAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8084834
• LogD (pH = 7.4): 1.80875
• Log P: 1.8087535
• Molar Refractivity: 104.6052 cm^3
• Polarizability: 35.31527 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.99
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5