5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 859843
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5OS/c1-12-9-17-20-13(10-18(25)24(17)22-12)11-23-8-4-6-15(23)19-21-14-5-2-3-7-16(14)26-19/h2-3,5,7,9-10,15,20H,4,6,8,11H2,1H3
• InChIKey: SCNCOPHMONYLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2659725
• LogD (pH = 7.4): 2.5426638
• Log P: 2.6564653
• Molar Refractivity: 102.8046 cm^3
• Polarizability: 39.53443 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.06
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3