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

• ChemBase ID: 436283
• Molecular Formular: C23H24N6OS2
• Molecular Mass: 464.60626
• Monoisotopic Mass: 464.14530142
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C23H24N6OS2/c30-23(25-11-20-24-8-10-31-20)22-16-13-28(9-7-18(16)29(27-22)12-15-5-6-15)14-21-26-17-3-1-2-4-19(17)32-21/h1-4,8,10,15H,5-7,9,11-14H2,(H,25,30)
• InChIKey: PPQREWMLABAZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9682872
• LogD (pH = 7.4): 2.684773
• Log P: 2.7087326
• Molar Refractivity: 136.505 cm^3
• Polarizability: 48.72778 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -5.81
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7