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

• ChemBase ID: 710234
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nn2c(c1)CNCCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-14-25(15-6-10-19-8-4-3-5-9-19)22(27)12-11-20-17-21-18-23-13-7-16-26(21)24-20/h3-6,8-10,17,23H,2,7,11-16,18H2,1H3/b10-6+
• InChIKey: UFTYZOUIHIPSRP-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31758398
• LogD (pH = 7.4): 1.3038422
• Log P: 2.5782523
• Molar Refractivity: 122.2875 cm^3
• Polarizability: 42.4369 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: 2.4
• LOG S: -3.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8