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

• ChemBase ID: 407817
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-29-19-10-6-5-9-18(19)16-26-12-11-20-24-25-21(27(20)14-13-26)15-23-22(28)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,23,28)
• InChIKey: QRECCKZPAOIDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: N-{[7-(2-methoxybenzyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61485064
• LogD (pH = 7.4): 1.1098334
• Log P: 1.636809
• Molar Refractivity: 113.7163 cm^3
• Polarizability: 42.485207 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -3.86
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5