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

• ChemBase ID: 492602
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H31N5O2/c28-19-8-6-17(7-9-19)16-26-13-11-21-25-24-20(27(21)15-14-26)10-12-23-22(29)18-4-2-1-3-5-18/h6-9,18,28H,1-5,10-16H2,(H,23,29)
• InChIKey: GPGZYXYIQZFKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.506137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50153315
• LogD (pH = 7.4): 1.2615122
• Log P: 1.8209708
• Molar Refractivity: 114.4651 cm^3
• Polarizability: 43.361362 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.45
• LOG S: -3.83
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6