3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 467611
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cccc(c1)n1cccn1)CCNCC2
• InChI: InChI=1S/C17H19N5O2/c23-15-17(5-8-18-9-6-17)20-16(24)21(15)12-13-3-1-4-14(11-13)22-10-2-7-19-22/h1-4,7,10-11,18H,5-6,8-9,12H2,(H,20,24)
• InChIKey: AQBBPTXOMGTYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[3-(1H-pyrazol-1-yl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.438879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7637355
• LogD (pH = 7.4): -2.066284
• Log P: 0.2492636
• Molar Refractivity: 89.1133 cm^3
• Polarizability: 34.62446 Å^3
• Polar Surface Area: 79.26 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: 1.09
• LOG S: -2.5
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3