2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholin-3-yl}acetic acid

• ChemBase ID: 699990
• Molecular Formular: C11H16ClN3O5S
• Molecular Mass: 337.77984
• Monoisotopic Mass: 337.04991931
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H16ClN3O5S/c1-7-10(11(12)14(2)13-7)21(18,19)15-3-4-20-6-8(15)5-9(16)17/h8H,3-6H2,1-2H3,(H,16,17)
• InChIKey: SWZNOUIZXWEDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: [4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)morpholin-3-yl]acetic acid
• Synonyms: {4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4542954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.577491
• LogD (pH = 7.4): -3.9282465
• Log P: -0.53882307
• Molar Refractivity: 85.8388 cm^3
• Polarizability: 29.728895 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -1.57
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3