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

• ChemBase ID: 411923
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H20N6OS/c25-18(15-3-1-2-6-19-15)20-11-17-22-21-16-4-7-23(8-9-24(16)17)12-14-5-10-26-13-14/h1-3,5-6,10,13H,4,7-9,11-12H2,(H,20,25)
• InChIKey: QSNUGTICQMDXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-2-carboxamide
• Synonyms: N-{[7-(3-thienylmethyl)-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): -1.687982
• LogD (pH = 7.4): 0.07169664
• Log P: 0.7431001
• Molar Refractivity: 101.83 cm^3
• Polarizability: 37.758255 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: 0.75
• LOG S: -3.48
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5