N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 635074
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(nccc1)c1c(CNC(=O)C2NCC3(C2)CCNCC3)cccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C19H25N5O/c25-18(16-12-19(14-22-16)6-9-20-10-7-19)21-13-15-4-1-2-5-17(15)24-11-3-8-23-24/h1-5,8,11,16,20,22H,6-7,9-10,12-14H2,(H,21,25)
• InChIKey: ZYCISQPAPLSURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.7078915
• LogD (pH = 7.4): -4.4179544
• Log P: 0.7329131
• Molar Refractivity: 97.8574 cm^3
• Polarizability: 38.62771 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.37
• LOG S: -1.99
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4