N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 661817
• Molecular Formular: C24H21ClN4O4
• Molecular Mass: 464.90094
• Monoisotopic Mass: 464.12513285
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1nn2c(c1)nccc2)OC
• InChI: InChI=1S/C24H21ClN4O4/c1-31-16-4-5-21(32-2)18(11-16)14-8-15-9-17(33-23(15)19(25)10-14)13-27-24(30)20-12-22-26-6-3-7-29(22)28-20/h3-8,10-12,17H,9,13H2,1-2H3,(H,27,30)
• InChIKey: CGCPXJCNHNQSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7927716
• LogD (pH = 7.4): 3.7927718
• Log P: 3.792772
• Molar Refractivity: 133.7761 cm^3
• Polarizability: 48.172657 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.41
• LOG S: -7.07
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 4