N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 501693
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)O)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1ccc(cc1)O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14(24)22-9-2-10-23-17(13-22)11-16(21-23)12-20-19(26)8-5-15-3-6-18(25)7-4-15/h3-4,6-7,11,25H,2,5,8-10,12-13H2,1H3,(H,20,26)
• InChIKey: KZRFUYYRIXWHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37919194
• LogD (pH = 7.4): 0.3758875
• Log P: 0.37926298
• Molar Refractivity: 109.248 cm^3
• Polarizability: 37.45099 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.15
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5