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

• ChemBase ID: 395970
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C24H28FN5O3/c1-16(26-24(31)17-5-4-6-19(13-17)32-2)23-28-27-22-9-10-29(11-12-30(22)23)15-18-14-20(33-3)7-8-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,31)
• InChIKey: XIQGDFOJDAXNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxybenzamide
• IUPAC Traditional name: N-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxybenzamide
• Synonyms: N-{1-[7-(2-fluoro-5-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.544371
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.021355951
• LogD (pH = 7.4): 1.6929142
• Log P: 2.190604
• Molar Refractivity: 124.8898 cm^3
• Polarizability: 46.54009 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.99
• LOG S: -4.33
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5