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

• ChemBase ID: 347052
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)C)C)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C23H35N5O2/c1-16(2)10-20(24-22(29)15-30-5)23-26-25-21-6-7-27(8-9-28(21)23)14-19-12-17(3)11-18(4)13-19/h11-13,16,20H,6-10,14-15H2,1-5H3,(H,24,29)
• InChIKey: VYCKYCQVVNRZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16687445
• LogD (pH = 7.4): 1.9290144
• Log P: 2.6159015
• Molar Refractivity: 121.2859 cm^3
• Polarizability: 45.861362 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: 2.06
• LOG S: -3.93
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6