5-(1,3-benzothiazol-2-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 634828
• Molecular Formular: C25H27N5O2S
• Molecular Mass: 461.57918
• Monoisotopic Mass: 461.18854613
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H27N5O2S/c1-17(18-7-3-2-4-8-18)26-25(32)24-19-15-29(12-11-21(19)30(28-24)13-14-31)16-23-27-20-9-5-6-10-22(20)33-23/h2-10,17,31H,11-16H2,1H3,(H,26,32)
• InChIKey: LWUNDOUPRHUWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1,3-benzothiazol-2-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1836007
• LogD (pH = 7.4): 2.8987894
• Log P: 2.9226692
• Molar Refractivity: 140.7387 cm^3
• Polarizability: 50.443386 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.95
• LOG S: -5.52
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7