N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 421988
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNC(=O)c1nn2c(c1)CNCC2)COC1CCCCC1
• InChI: InChI=1S/C16H26N4O3/c21-13(11-23-14-4-2-1-3-5-14)10-18-16(22)15-8-12-9-17-6-7-20(12)19-15/h8,13-14,17,21H,1-7,9-11H2,(H,18,22)
• InChIKey: XVKFYKAJMDQINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755191
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4191315
• LogD (pH = 7.4): 0.07248642
• Log P: 0.29005766
• Molar Refractivity: 97.7412 cm^3
• Polarizability: 33.419643 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.13
• LOG S: -2.97
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6