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

• ChemBase ID: 820433
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: n12c(nnc1CCN(CC2)CC1CCCCC1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)CC1CCCCC1)C)CCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-19(25-23(30)13-12-20-8-4-2-5-9-20)24-27-26-22-14-15-28(16-17-29(22)24)18-21-10-6-3-7-11-21/h2,4-5,8-9,19,21H,3,6-7,10-18H2,1H3,(H,25,30)
• InChIKey: OSAZWIGVQVQFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide
• Synonyms: N-{1-[7-(cyclohexylmethyl)-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: 13.2192135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04853569
• LogD (pH = 7.4): 1.6985495
• Log P: 3.1777887
• Molar Refractivity: 121.5318 cm^3
• Polarizability: 46.439575 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -4.77
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7