1-(cyclopropylmethyl)-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 652159
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c1([nH]ncc1)C1CN(CC2CC2)CCC1
• Canonical SMILES: C1CN(CC2CC2)CC(C1)c1ccn[nH]1
• InChI: InChI=1S/C12H19N3/c1-2-11(12-5-6-13-14-12)9-15(7-1)8-10-3-4-10/h5-6,10-11H,1-4,7-9H2,(H,13,14)
• InChIKey: JOJKVIHGYPULEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(cyclopropylmethyl)-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3657465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9705869
• LogD (pH = 7.4): -0.73501015
• Log P: 1.4297241
• Molar Refractivity: 62.2588 cm^3
• Polarizability: 23.700382 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.61
• LOG S: -2.23
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3