N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 732433
• Molecular Formular: C23H20ClN5O2
• Molecular Mass: 433.8902
• Monoisotopic Mass: 433.13055259
• SMILES: c12n(nc(c1)C(=O)NCC1Oc3c(cc(cc3c3ccncc3)Cl)C1)c(cc(n2)C)C
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C23H20ClN5O2/c1-13-7-14(2)29-21(27-13)11-20(28-29)23(30)26-12-18-9-16-8-17(24)10-19(22(16)31-18)15-3-5-25-6-4-15/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,30)
• InChIKey: PNKFQSSDFQWSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8941965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1762571
• LogD (pH = 7.4): 3.2207677
• Log P: 3.2213736
• Molar Refractivity: 128.434 cm^3
• Polarizability: 45.730297 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.5
• LOG S: -7.54
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4