2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole

• ChemBase ID: 768855
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-18(26-13(2)20-12)19(24)23-9-8-16-15(10-23)17(22-21-16)11-25-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,21,22)
• InChIKey: ROHVFDRSCQOEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• Synonyms: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7249192
• LogD (pH = 7.4): 1.7250168
• Log P: 1.7250243
• Molar Refractivity: 101.1056 cm^3
• Polarizability: 37.804115 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4