N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 505479
• Molecular Formular: C16H21FN6O
• Molecular Mass: 332.3759432
• Monoisotopic Mass: 332.17608754
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H21FN6O/c1-12-18-15(20-21(12)2)19-16(24)23-9-3-8-22(10-11-23)14-6-4-13(17)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,19,20,24)
• InChIKey: KZKWZYTVLXKQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.649629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7853193
• LogD (pH = 7.4): 1.8085278
• Log P: 1.8088554
• Molar Refractivity: 103.4857 cm^3
• Polarizability: 32.90621 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.12
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2