5-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 636372
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H17N5O2S/c1-24-14-5-3-2-4-13(14)22-9-11(8-19-22)16(23)21-7-6-12-15(10-21)25-17(18)20-12/h2-5,8-9H,6-7,10H2,1H3,(H2,18,20)
• InChIKey: XQZYRDVEOPPNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.546202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6144527
• LogD (pH = 7.4): 1.6397934
• Log P: 1.6401268
• Molar Refractivity: 96.2653 cm^3
• Polarizability: 36.09305 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.78
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3