4-methyl-5-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole

• ChemBase ID: 399446
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(C(=O)N2Cc3c([nH]nc3/C=C/c3ccccc3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C19H18N4OS/c1-13-18(25-12-20-13)19(24)23-10-9-17-15(11-23)16(21-22-17)8-7-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,21,22)/b8-7+
• InChIKey: KHLGGADZTZURML-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole
• IUPAC Traditional name: 4-methyl-5-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole
• Synonyms: 5-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-[(E)-2-phenylvinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.05

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.09468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5270445
• LogD (pH = 7.4): 2.5271862
• Log P: 2.527188
• Molar Refractivity: 101.119 cm^3
• Polarizability: 37.089558 Å^3
• Polar Surface Area: 61.88 Å^2