N-[4-(1H-pyrazol-1-yl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 520850
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: C12(C(C1)C(=O)Nc1ccc(n3nccc3)cc1)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccnc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H23N5O2/c29-21(26-18-4-6-19(7-5-18)28-12-2-11-25-28)20-15-23(20)8-13-27(14-9-23)22(30)17-3-1-10-24-16-17/h1-7,10-12,16,20H,8-9,13-15H2,(H,26,29)
• InChIKey: ZCAGWFJDUOKHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)phenyl]-6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[4-(1H-pyrazol-1-yl)phenyl]-6-(3-pyridinylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.404476 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.180339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.765134
• LogD (pH = 7.4): 1.7700738
• Log P: 1.7701372
• Molar Refractivity: 115.0153 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -5.76