2-phenoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase ID: 507252
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H22N4O2/c26-21(23-14-16-13-17-15-22-11-6-12-25(17)24-16)19-9-4-5-10-20(19)27-18-7-2-1-3-8-18/h1-5,7-10,13,22H,6,11-12,14-15H2,(H,23,26)
• InChIKey: LEVTWBDONROYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7371217
• LogD (pH = 7.4): 0.8913776
• Log P: 2.1484392
• Molar Refractivity: 115.2896 cm^3
• Polarizability: 39.809258 Å^3
• Polar Surface Area: 68.18 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: 2.23
• LOG S: -3.75
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5