3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 714838
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1[nH]c(c(c1CCC(=O)N1Cc2c(scc2)CC1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H19N3OS/c1-10-11(2)16-17-13(10)3-4-15(19)18-7-5-14-12(9-18)6-8-20-14/h6,8H,3-5,7,9H2,1-2H3,(H,16,17)
• InChIKey: WIJKJMQMPBGGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.264059
• LogD (pH = 7.4): 2.2642949
• Log P: 2.264298
• Molar Refractivity: 81.9592 cm^3
• Polarizability: 30.443886 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -3.48
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3