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

• ChemBase ID: 353512
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-19-8-6-17(7-9-19)16-26-13-11-21-25-24-20(27(21)15-14-26)10-12-23-22(28)18-4-3-5-18/h6-9,18H,2-5,10-16H2,1H3,(H,23,28)
• InChIKey: ZZWFFYPCNVZRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(4-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(2-{7-[(4-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• Synonyms: N-{2-[7-(4-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88676506
• LogD (pH = 7.4): 0.87988454
• Log P: 1.6008202
• Molar Refractivity: 114.494 cm^3
• Polarizability: 43.43239 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: 0.45
• LOG S: -3.86
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6