1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}spiro[indene-1,4'-piperidine]

• ChemBase ID: 468626
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: n1n2c(cc1CN1CCC3(C=Cc4c3cccc4)CC1)CNCC2
• Canonical SMILES: c1ccc2c(c1)C1(CCN(CC1)Cc1nn3c(c1)CNCC3)C=C2
• InChI: InChI=1S/C20H24N4/c1-2-4-19-16(3-1)5-6-20(19)7-10-23(11-8-20)15-17-13-18-14-21-9-12-24(18)22-17/h1-6,13,21H,7-12,14-15H2
• InChIKey: JNJTVMDOJOUFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}spiro[indene-1,4'-piperidine]
• Synonyms: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.377638
• LogD (pH = 7.4): 1.0256823
• Log P: 2.0725098
• Molar Refractivity: 109.7547 cm^3
• Polarizability: 37.62461 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.65
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2