4-fluoro-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)benzamide

• ChemBase ID: 355523
• Molecular Formular: C25H30FN5O
• Molecular Mass: 435.5370032
• Monoisotopic Mass: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H30FN5O/c1-17-14-19(3)21(15-18(17)2)16-30-11-9-24-29-28-23(31(24)13-12-30)8-10-27-25(32)20-4-6-22(26)7-5-20/h4-7,14-15H,8-13,16H2,1-3H3,(H,27,32)
• InChIKey: BUNVLXAHXPTXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-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)benzamide
• IUPAC Traditional name: 4-fluoro-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)benzamide
• Synonyms: 4-fluoro-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}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2449038
• LogD (pH = 7.4): 3.0096147
• Log P: 3.7144592
• Molar Refractivity: 127.2925 cm^3
• Polarizability: 46.757828 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: 2.77
• LOG S: -6.19
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6