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

• ChemBase ID: 437491
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H33N5O2/c1-5-29-19-8-6-18(7-9-19)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: AKNRIDMNFBHHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-ethoxyphenyl)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-ethoxyphenyl)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-ethoxybenzyl)-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: 13.135731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46878433
• LogD (pH = 7.4): 1.2909844
• Log P: 1.9623169
• Molar Refractivity: 115.9619 cm^3
• Polarizability: 44.157574 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: 1.61
• LOG S: -3.38
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5