1-(oxan-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 830103
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H29N5O2/c24-18(20-11-15-10-17-12-19-5-7-23(17)21-15)14-2-1-6-22(13-14)16-3-8-25-9-4-16/h10,14,16,19H,1-9,11-13H2,(H,20,24)
• InChIKey: DHEUHPFWNNUFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-3-carboxamide
• Synonyms: 1-(tetrahydro-2H-pyran-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.2045274
• LogD (pH = 7.4): -3.561262
• Log P: -0.6622628
• Molar Refractivity: 107.5607 cm^3
• Polarizability: 37.452812 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.33
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4