N-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 598698
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1occc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccco1
• InChI: InChI=1S/C16H22N4O3/c1-22-12-16(21)17-9-13-8-14-10-19(5-3-6-20(14)18-13)11-15-4-2-7-23-15/h2,4,7-8H,3,5-6,9-12H2,1H3,(H,17,21)
• InChIKey: GHHFGSMBPGSMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[5-(furan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[5-(2-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.8473917
• LogD (pH = 7.4): -0.39925897
• Log P: -0.2123763
• Molar Refractivity: 97.1299 cm^3
• Polarizability: 32.815872 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.716596
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.92
• LOG S: -2.05
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1