(3S,4S)-4-(naphthalen-2-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol

• ChemBase ID: 685747
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1n2c(cc1CN1C[C@H]([C@H](c3cc4c(cc3)cccc4)CC1)O)CNCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H26N4O/c27-22-15-25(14-19-12-20-13-23-8-10-26(20)24-19)9-7-21(22)18-6-5-16-3-1-2-4-17(16)11-18/h1-6,11-12,21-23,27H,7-10,13-15H2/t21-,22+/m0/s1
• InChIKey: IQJMKKZZBLSLGI-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8455516
• LogD (pH = 7.4): 1.3278377
• Log P: 1.9945157
• Molar Refractivity: 118.6587 cm^3
• Polarizability: 42.898216 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -1.66
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3