3-cyclohexyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 326890
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c(n[nH]c2)C2CCCCC2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C15H23N3O4S/c1-18(12-8-23(21,22)9-13(12)19)15(20)11-7-16-17-14(11)10-5-3-2-4-6-10/h7,10,12-13,19H,2-6,8-9H2,1H3,(H,16,17)/t12-,13-/m1/s1
• InChIKey: YEFWFDIGRDTKEL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.180059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09002717
• LogD (pH = 7.4): -0.08998936
• Log P: -0.089916445
• Molar Refractivity: 85.6454 cm^3
• Polarizability: 33.598217 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -2.8
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3