2-amino-8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 747991
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCC2(CC1)N=C(NC2=O)N
• InChI: InChI=1S/C18H20N6O3/c1-27-12-4-2-11(3-5-12)13-10-14(23-22-13)15(25)24-8-6-18(7-9-24)16(26)20-17(19)21-18/h2-5,10H,6-9H2,1H3,(H,22,23)(H3,19,20,21,26)
• InChIKey: GWRYYQPESATKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.430811
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.21122514
• LogD (pH = 7.4): 0.046676602
• Log P: 0.055219304
• Molar Refractivity: 98.4502 cm^3
• Polarizability: 37.971725 Å^3
• Polar Surface Area: 125.7 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: -0.65
• LOG S: -2.64
• Polar Surface Area: 125.7 Å^2
• Rotatable Bonds: 3