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

• ChemBase ID: 840782
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12n(nc(c1)CNC(=O)C(Oc1ccccc1)CC)CCCN(C2)C(=O)C
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)Oc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-3-19(27-18-8-5-4-6-9-18)20(26)21-13-16-12-17-14-23(15(2)25)10-7-11-24(17)22-16/h4-6,8-9,12,19H,3,7,10-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: JKJVEHIBAWUYFS-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)-2-phenoxybutanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxybutanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0120816
• LogD (pH = 7.4): 1.0121089
• Log P: 1.01211
• Molar Refractivity: 112.9242 cm^3
• Polarizability: 39.360214 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.92
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6