7-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 364938
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C16H16N4O3S/c1-19-11(12-3-2-6-24-12)7-10(18-19)14(22)20-5-4-16(9-20)8-13(21)17-15(16)23/h2-3,6-7H,4-5,8-9H2,1H3,(H,17,21,23)
• InChIKey: BVGMZYYJTIEWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2991141
• LogD (pH = 7.4): 0.29828936
• Log P: 0.2991252
• Molar Refractivity: 98.5035 cm^3
• Polarizability: 34.12377 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -2.26
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2