9-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 756686
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H23N5O3/c1-27-14-4-2-3-13(11-14)16-15(12-22-23-16)17(25)24-9-5-19(6-10-24)18(26)20-7-8-21-19/h2-4,11-12,21H,5-10H2,1H3,(H,20,26)(H,22,23)
• InChIKey: YOXAEAISNUOEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6460027
• LogD (pH = 7.4): -0.16490346
• Log P: 0.04592381
• Molar Refractivity: 100.8753 cm^3
• Polarizability: 39.45806 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.98
• LOG S: -2.37
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3