2-(4-fluorophenyl)-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)acetamide

• ChemBase ID: 483869
• Molecular Formular: C26H32FN5O
• Molecular Mass: 449.5635832
• Monoisotopic Mass: 449.25908889
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H32FN5O/c1-18-14-20(3)22(15-19(18)2)17-31-11-9-25-30-29-24(32(25)13-12-31)8-10-28-26(33)16-21-4-6-23(27)7-5-21/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,33)
• InChIKey: MQRZWMNKMWAEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-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)acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-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)acetamide
• Synonyms: 2-(4-fluorophenyl)-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}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2250694
• LogD (pH = 7.4): 2.98978
• Log P: 3.6946244
• Molar Refractivity: 131.3439 cm^3
• Polarizability: 48.812065 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: 2.4
• LOG S: -5.96
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7