2-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 652030
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c24-18(17-10-15-11-19-7-9-23(15)21-17)22-8-3-5-16(12-22)25-13-14-4-1-2-6-20-14/h1-2,4,6,10,16,19H,3,5,7-9,11-13H2
• InChIKey: JPSGEPCXNUYYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3180227
• LogD (pH = 7.4): 0.18123797
• Log P: 0.39863524
• Molar Refractivity: 104.8059 cm^3
• Polarizability: 35.93996 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -1.52
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4