N-cyclopropyl-3-[5-(2-phenoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 693083
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CCOc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CCOc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(22-17-7-8-17)10-9-18-15-19-16-24(11-4-12-25(19)23-18)13-14-27-20-5-2-1-3-6-20/h1-3,5-6,15,17H,4,7-14,16H2,(H,22,26)
• InChIKey: BNYBJMBVLVPYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.514506
• LogD (pH = 7.4): 1.1805916
• Log P: 1.633519
• Molar Refractivity: 116.2451 cm^3
• Polarizability: 40.698536 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.91
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8