2-({3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole

• ChemBase ID: 528045
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nccs1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1n[nH]c2c1CN(CC2)Cc1nccs1
• InChI: InChI=1S/C19H22N4O2S/c1-24-17-4-3-13(10-18(17)25-2)9-16-14-11-23(7-5-15(14)21-22-16)12-19-20-6-8-26-19/h3-4,6,8,10H,5,7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: YTDIJPHMQAJYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole
• IUPAC Traditional name: 2-({3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1,3-thiazole
• Synonyms: 3-(3,4-dimethoxybenzyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3757638
• LogD (pH = 7.4): 2.0365129
• Log P: 2.0568144
• Molar Refractivity: 102.9734 cm^3
• Polarizability: 38.987896 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -2.76
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6