N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 690925
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H25N5O3S/c1-4-22(14-5-8-26(24,25)11-14)17(23)15-9-13(19-20-15)10-21-7-6-18-16(21)12(2)3/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,19,20)
• InChIKey: ZZESKQPNVAZLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.74725085
• LogD (pH = 7.4): 0.065962136
• Log P: 0.21443127
• Molar Refractivity: 99.5285 cm^3
• Polarizability: 38.16568 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.503114
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -1.94
• LOG S: -1.62
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1