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

• ChemBase ID: 745650
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C1(C(=O)N2CC(c3[nH]ncc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H21N5O/c22-15(16(5-6-16)12-21-10-2-7-18-21)20-9-1-3-13(11-20)14-4-8-17-19-14/h2,4,7-8,10,13H,1,3,5-6,9,11-12H2,(H,17,19)
• InChIKey: CIURYCNCWNAVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8504704
• LogD (pH = 7.4): 0.85075945
• Log P: 0.85076344
• Molar Refractivity: 94.963 cm^3
• Polarizability: 31.716366 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -1.94
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4