3-[5-(1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide

• ChemBase ID: 786073
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H23N5OS/c26-19(21-14-5-6-14)8-7-15-11-16-12-24(9-10-25(16)23-15)13-20-22-17-3-1-2-4-18(17)27-20/h1-4,11,14H,5-10,12-13H2,(H,21,26)
• InChIKey: NTTDXOZNCFDZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-[5-(1,3-benzothiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide
• Synonyms: 3-[5-(1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2425785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6425732
• LogD (pH = 7.4): 1.8636831
• Log P: 1.8673753
• Molar Refractivity: 115.8378 cm^3
• Polarizability: 41.631386 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.31
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6