ethyl 5-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 331293
• Molecular Formular: C18H25N5O3S2
• Molecular Mass: 423.5528
• Monoisotopic Mass: 423.13988169
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1sc(nn1)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1nnc(s1)C)CC(C)C
• InChI: InChI=1S/C18H25N5O3S2/c1-5-26-17(25)16-13-9-22(7-6-14(13)23(21-16)8-11(2)3)15(24)10-27-18-20-19-12(4)28-18/h11H,5-10H2,1-4H3
• InChIKey: KCBWCMHOLQFPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-isobutyl-5-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.70591
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6648401
• LogD (pH = 7.4): 1.6648425
• Log P: 1.6648425
• Molar Refractivity: 122.8695 cm^3
• Polarizability: 41.839413 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.6
• LOG S: -4.86
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5