4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 687429
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C13H21N3O3S/c1-10(2)8-11-9-12(15(3)14-11)13(17)16-4-6-20(18,19)7-5-16/h9-10H,4-8H2,1-3H3
• InChIKey: VSDUISWTIOLVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15713443
• LogD (pH = 7.4): -0.15705106
• Log P: -0.15705
• Molar Refractivity: 87.6805 cm^3
• Polarizability: 29.910599 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.33
• LOG S: -1.56
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3