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

• ChemBase ID: 365396
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H33N5O/c1-16-13-18(3)20(14-17(16)2)15-27-10-8-22-26-25-21(28(22)12-11-27)7-9-24-23(29)19-5-4-6-19/h13-14,19H,4-12,15H2,1-3H3,(H,24,29)
• InChIKey: VEDXCILHEKOBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• Synonyms: N-{2-[7-(2,4,5-trimethylbenzyl)-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: 15.499967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47239244
• LogD (pH = 7.4): 2.2371032
• Log P: 2.9419477
• Molar Refractivity: 118.4058 cm^3
• Polarizability: 44.36291 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -4.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6