(2E)-3-(1,3-benzothiazol-2-yl)-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

• ChemBase ID: 624582
• Molecular Formular: C20H17N5O2S
• Molecular Mass: 391.44628
• Monoisotopic Mass: 391.11029581
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1nc2c(s1)cccc2)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)/C=C/c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H17N5O2S/c1-12-10-16(24-27-12)20-13-11-25(9-8-14(13)22-23-20)19(26)7-6-18-21-15-4-2-3-5-17(15)28-18/h2-7,10H,8-9,11H2,1H3,(H,22,23)/b7-6+
• InChIKey: OTFXQRQHCQQRDX-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-benzothiazol-2-yl)-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1,3-benzothiazol-2-yl)-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• Synonyms: 5-[(2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-3-(5-methylisoxazol-3-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.147868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8847964
• LogD (pH = 7.4): 2.8848777
• Log P: 2.8849554
• Molar Refractivity: 107.7297 cm^3
• Polarizability: 42.09258 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.45
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3