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

• ChemBase ID: 351710
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1)OC
• InChI: InChI=1S/C24H29N5O4/c1-31-19-14-21(33-3)20(32-2)13-18(19)16-28-10-9-22-26-27-23(29(22)12-11-28)15-25-24(30)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,25,30)
• InChIKey: KFDMWMWRQIAXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: N-({7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: N-{[7-(2,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840666
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.35116026
• LogD (pH = 7.4): 1.1205808
• Log P: 1.3214664
• Molar Refractivity: 126.6427 cm^3
• Polarizability: 47.541588 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.93
• LOG S: -3.93
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5