N-cyclopropyl-4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyridine-2-carboxamide

• ChemBase ID: 771589
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n12c(nnc1CCN(c1cc(C(=O)NC3CC3)ncc1)CC2)c1ccccc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCn2c(CC1)nnc2c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H22N6O/c28-21(23-16-6-7-16)18-14-17(8-10-22-18)26-11-9-19-24-25-20(27(19)13-12-26)15-4-2-1-3-5-15/h1-5,8,10,14,16H,6-7,9,11-13H2,(H,23,28)
• InChIKey: GETSHHSLWYRKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7592657
• LogD (pH = 7.4): 1.8211471
• Log P: 1.8220005
• Molar Refractivity: 118.9833 cm^3
• Polarizability: 40.47418 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -2.94
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4