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

• ChemBase ID: 322329
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-21(22-18-7-8-18)10-9-19-15-20-16-24(12-4-13-25(20)23-19)14-11-17-5-2-1-3-6-17/h1-3,5-6,15,18H,4,7-14,16H2,(H,22,26)
• InChIKey: DQPMTKKCKBEESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6047611
• LogD (pH = 7.4): 1.1690776
• Log P: 2.0026038
• Molar Refractivity: 115.0605 cm^3
• Polarizability: 39.946705 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7