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

• ChemBase ID: 542184
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H35N5O2/c1-19-17-24(34-4)20(2)16-23(19)18-31-13-12-25-29-30-27(32(25)15-14-31)21(3)28-26(33)11-10-22-8-6-5-7-9-22/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,28,33)
• InChIKey: NVAWACSKFIXXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-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-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• Synonyms: N-{1-[7-(4-methoxy-2,5-dimethylbenzyl)-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: 13.0999365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2709361
• LogD (pH = 7.4): 3.0238678
• Log P: 3.65715
• Molar Refractivity: 136.945 cm^3
• Polarizability: 51.757088 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -5.51
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7