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

• ChemBase ID: 352519
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12c(nnc1CCN(CC2)Cc1ccccc1)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-8-4-5-10-21-17)22-14-19-24-23-18-9-11-25(12-13-26(18)19)15-16-6-2-1-3-7-16/h1-8,10H,9,11-15H2,(H,22,27)
• InChIKey: LEXFFGJFHQWBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-benzyl-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-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-[(7-benzyl-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): -1.6170028
• LogD (pH = 7.4): 0.1561636
• Log P: 0.96265817
• Molar Refractivity: 104.7242 cm^3
• Polarizability: 39.077087 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.88
• LOG S: -3.52
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5