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

• ChemBase ID: 816887
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H33N5O/c1-5-18-6-8-19(9-7-18)15-26-11-10-21-24-25-22(27(21)13-12-26)20(14-16(2)3)23-17(4)28/h6-9,16,20H,5,10-15H2,1-4H3,(H,23,28)
• InChIKey: DRUUVFPEBXTOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25203854
• LogD (pH = 7.4): 2.0165966
• Log P: 2.7211702
• Molar Refractivity: 114.3923 cm^3
• Polarizability: 43.403767 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: 2.19
• LOG S: -4.31
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5