5-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-thiazole

• ChemBase ID: 570632
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(C(=O)N2Cc3c([nH]nc3COCc3ccccc3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCc2c(C1)c(COCc1ccccc1)n[nH]2
• InChI: InChI=1S/C19H20N4O2S/c1-13-18(26-12-20-13)19(24)23-8-7-16-15(9-23)17(22-21-16)11-25-10-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,21,22)
• InChIKey: XPLPSWCQCJSPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-{3-[(benzyloxy)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-thiazole
• Synonyms: 3-[(benzyloxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6353769
• LogD (pH = 7.4): 1.6354011
• Log P: 1.6354077
• Molar Refractivity: 101.7688 cm^3
• Polarizability: 37.894188 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.21
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5