5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

• ChemBase ID: 702731
• Molecular Formular: C14H12F3N5OS
• Molecular Mass: 355.3381896
• Monoisotopic Mass: 355.07146569
• SMILES: c12c(nn(c1sc(c2)C(=O)N1Cc2c([nH]cn2)CC1)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H12F3N5OS/c1-21-13-7(11(20-21)14(15,16)17)4-10(24-13)12(23)22-3-2-8-9(5-22)19-6-18-8/h4,6H,2-3,5H2,1H3,(H,18,19)
• InChIKey: JMWUQUXATRXMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
• IUPAC Traditional name: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole
• Synonyms: 5-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.13735
• LogD (pH = 7.4): 1.6518608
• Log P: 1.6685231
• Molar Refractivity: 91.9197 cm^3
• Polarizability: 29.794626 Å^3
• Polar Surface Area: 66.81 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: 1.48
• LOG S: -3.06
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2