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

• ChemBase ID: 475907
• Molecular Formular: C26H32FN5O2
• Molecular Mass: 465.5629832
• Monoisotopic Mass: 465.25400351
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H32FN5O2/c1-18-19(2)23(34-3)9-6-21(18)17-31-13-11-25-30-29-24(32(25)15-14-31)10-12-28-26(33)16-20-4-7-22(27)8-5-20/h4-9H,10-17H2,1-3H3,(H,28,33)
• InChIKey: CBPBBFMKYDBWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)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-[(4-methoxy-2,3-dimethylphenyl)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-(4-methoxy-2,3-dimethylbenzyl)-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: 14.7902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5885428
• LogD (pH = 7.4): 2.348946
• Log P: 3.023532
• Molar Refractivity: 132.7659 cm^3
• Polarizability: 49.57728 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: 1.82
• LOG S: -5.32
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7