N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 627263
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C1CCSCC1)CO)C)C
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H27N3O2S/c1-11-14(12(2)19(3)18-11)4-5-16(21)17-15(10-20)13-6-8-22-9-7-13/h13,15,20H,4-10H2,1-3H3,(H,17,21)
• InChIKey: DWLQOOVMIWBCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9114935
• LogD (pH = 7.4): 0.913982
• Log P: 0.9140138
• Molar Refractivity: 102.5637 cm^3
• Polarizability: 35.00708 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.58
• LOG S: -2.07
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6