4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]thiomorpholine

• ChemBase ID: 731790
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H19N3O3S/c1-21-13-3-2-4-14(10-13)22-11-12-9-15(18-17-12)16(20)19-5-7-23-8-6-19/h2-4,9-10H,5-8,11H2,1H3,(H,17,18)
• InChIKey: MBZRFSZXNMWOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]thiomorpholine
• Synonyms: 4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6515508
• LogD (pH = 7.4): 1.6506836
• Log P: 1.651563
• Molar Refractivity: 91.0218 cm^3
• Polarizability: 34.332336 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.98
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4