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

• ChemBase ID: 374619
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n12c(nnc1CCN(CC2)CCC(C)C)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C22H33N5O/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/h4-8,17-18H,9-16H2,1-3H3,(H,23,28)
• InChIKey: BJQZWOUCANHSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.178063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25415376
• LogD (pH = 7.4): 1.4844571
• Log P: 2.6744235
• Molar Refractivity: 114.209 cm^3
• Polarizability: 43.484592 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -4.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7