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

• ChemBase ID: 843123
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)C)NC1CCCC1
• InChI: InChI=1S/C21H25N5OS/c1-25-17-10-11-26(13-19-23-16-8-4-5-9-18(16)28-19)12-15(17)20(24-25)21(27)22-14-6-2-3-7-14/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,27)
• InChIKey: YIBXZGXNNVOZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.065947
• LogD (pH = 7.4): 2.8011096
• Log P: 2.8264248
• Molar Refractivity: 121.8282 cm^3
• Polarizability: 43.186813 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -5.3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4