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

• ChemBase ID: 605356
• Molecular Formular: C22H26FN5O2
• Molecular Mass: 411.4725432
• Monoisotopic Mass: 411.20705332
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H26FN5O2/c1-16-2-7-19(30-16)15-27-11-9-21-26-25-20(28(21)13-12-27)8-10-24-22(29)14-17-3-5-18(23)6-4-17/h2-7H,8-15H2,1H3,(H,24,29)
• InChIKey: GBLMDGDOPDKZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-(2-{7-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)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-[(5-methyl-2-furyl)methyl]-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: 14.56356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91530555
• LogD (pH = 7.4): 0.8270893
• Log P: 1.4141682
• Molar Refractivity: 113.7609 cm^3
• Polarizability: 42.192406 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -4.68
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7