5-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 527418
• Molecular Formular: C14H15ClN4O2S
• Molecular Mass: 338.8125
• Monoisotopic Mass: 338.06042442
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)c(cn(n1)C)Cl
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C14H15ClN4O2S/c1-16-13(20)11-5-8-6-19(4-3-10(8)22-11)14(21)12-9(15)7-18(2)17-12/h5,7H,3-4,6H2,1-2H3,(H,16,20)
• InChIKey: LTTHLVLVOBMUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(4-chloro-1-methylpyrazole-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5729918
• LogD (pH = 7.4): 1.572992
• Log P: 1.5729921
• Molar Refractivity: 96.9477 cm^3
• Polarizability: 31.545475 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.01
• LOG S: -2.99
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2