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

• ChemBase ID: 541753
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)CNC(=O)c1ncccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-2-17-6-8-18(9-7-17)16-27-12-10-20-25-26-21(28(20)14-13-27)15-24-22(29)19-5-3-4-11-23-19/h3-9,11H,2,10,12-16H2,1H3,(H,24,29)
• InChIKey: ZZXOPOHRBXZGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(4-ethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-({7-[(4-ethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-{[7-(4-ethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6031432
• LogD (pH = 7.4): 1.1666939
• Log P: 1.9206482
• Molar Refractivity: 114.3664 cm^3
• Polarizability: 42.680412 Å^3
• Polar Surface Area: 75.94 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: 1.9
• LOG S: -4.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5