3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 642173
• Molecular Formular: C19H19N5O3S
• Molecular Mass: 397.45086
• Monoisotopic Mass: 397.12086049
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nc(sc1)N)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)CCc1csc(n1)N
• InChI: InChI=1S/C19H19N5O3S/c20-19-21-12(9-28-19)2-4-17(25)24-6-5-14-13(8-24)18(23-22-14)11-1-3-15-16(7-11)27-10-26-15/h1,3,7,9H,2,4-6,8,10H2,(H2,20,21)(H,22,23)
• InChIKey: JHYJGRCVNFDBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: 4-{3-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-1,3-thiazol-2-

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4389477
• LogD (pH = 7.4): 1.4993291
• Log P: 1.5001595
• Molar Refractivity: 104.6691 cm^3
• Polarizability: 40.59955 Å^3
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.6
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 4