N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 395328
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H26N4O4/c1-26-13-19(25)20-10-15-9-16-12-22(6-3-7-23(16)21-15)11-14-4-5-18(27-2)17(24)8-14/h4-5,8-9,24H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: JGANVTDXETXORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC Traditional name: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• Synonyms: N-{[5-(3-hydroxy-4-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851976
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0278851
• LogD (pH = 7.4): 0.17229694
• Log P: 0.2661405
• Molar Refractivity: 113.1831 cm^3
• Polarizability: 39.0672 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.11
• LOG S: -2.29
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7