3,5-dimethyl-4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole

• ChemBase ID: 679213
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(c2CN(C(=O)c3[nH]c4c(c3)scc4)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)C(=O)c1[nH]c2c(c1)scc2)C
• InChI: InChI=1S/C18H17N5O2S/c1-9-16(10(2)25-22-9)17-11-8-23(5-3-12(11)20-21-17)18(24)14-7-15-13(19-14)4-6-26-15/h4,6-7,19H,3,5,8H2,1-2H3,(H,20,21)
• InChIKey: XEDWRWKZQDIGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-1,2-oxazole
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.804565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6648902
• LogD (pH = 7.4): 1.6634485
• Log P: 1.6649473
• Molar Refractivity: 100.3286 cm^3
• Polarizability: 38.684216 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.79
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 2