3-{5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 665078
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C2)C/C=C/c1ccccc1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-18(2)23-22(27)12-11-20-16-21-17-25(14-7-15-26(21)24-20)13-6-10-19-8-4-3-5-9-19/h3-6,8-10,16,18H,7,11-15,17H2,1-2H3,(H,23,27)/b10-6+
• InChIKey: HGVYILWXZLBEBL-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-{5-[(2E)-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-isopropyl-3-{5-[(2E)-3-phenyl-2-propen-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.636401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47419256
• LogD (pH = 7.4): 2.1722865
• Log P: 2.6316767
• Molar Refractivity: 122.5803 cm^3
• Polarizability: 42.436882 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: 2.03
• LOG S: -3.61
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7