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

• ChemBase ID: 316817
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)C)C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H29N5O/c1-18-8-9-21(19(2)14-18)17-28-11-10-22-26-27-23(29(22)13-12-28)16-25-24(30)15-20-6-4-3-5-7-20/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,30)
• InChIKey: BYZFRZZJDMMFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3226385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30079457
• LogD (pH = 7.4): 2.068636
• Log P: 2.8014884
• Molar Refractivity: 121.3869 cm^3
• Polarizability: 45.55812 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: 2.12
• LOG S: -4.57
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6