N-{1-[7-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

• ChemBase ID: 317156
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n12c(nnc1CCN(CC2)CC=C(C)C)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)CC=C(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-17(2)11-13-26-14-12-20-24-25-22(27(20)16-15-26)18(3)23-21(28)10-9-19-7-5-4-6-8-19/h4-8,11,18H,9-10,12-16H2,1-3H3,(H,23,28)
• InChIKey: ONGXFJFAEBXGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{1-[7-(3-methylbut-2-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide
• Synonyms: N-{1-[7-(3-methyl-2-buten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.61
• LOG S: -4.48
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 114.905 cm^3
• Polarizability: 43.244484 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.150532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2979109
• LogD (pH = 7.4): 1.9861662
• Log P: 2.4247515