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

• ChemBase ID: 571265
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CCCc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-22(23-19-9-10-19)12-11-20-16-21-17-25(14-5-15-26(21)24-20)13-4-8-18-6-2-1-3-7-18/h1-3,6-7,16,19H,4-5,8-15,17H2,(H,23,27)
• InChIKey: PWOYYJVFYZBUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21665435
• LogD (pH = 7.4): 1.5572683
• Log P: 2.4471724
• Molar Refractivity: 119.6615 cm^3
• Polarizability: 41.79081 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8