3-phenyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase ID: 505227
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n12c(nnc1CCN(C(=O)Nc1nnn(c1)CCC)CC2)c1ccccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C18H22N8O/c1-2-9-25-13-15(20-23-25)19-18(27)24-10-8-16-21-22-17(26(16)12-11-24)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,19,27)
• InChIKey: TXWADSDOVHJGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC Traditional name: 3-phenyl-N-(1-propyl-1,2,3-triazol-4-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• Synonyms: 3-phenyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.868037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8780402
• LogD (pH = 7.4): 1.8780446
• Log P: 1.8781868
• Molar Refractivity: 126.0769 cm^3
• Polarizability: 38.335598 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.53
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 4