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

• ChemBase ID: 777916
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C17H24N6O/c1-13-7-4-5-8-15(13)22-9-6-10-23(12-11-22)17(24)19-16-18-14(2)21(3)20-16/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,20,24)
• InChIKey: HHKSEOHHYLQKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.649629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.053618
• LogD (pH = 7.4): 2.1777155
• Log P: 2.179575
• Molar Refractivity: 108.3105 cm^3
• Polarizability: 34.948887 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: 1.94
• LOG S: -3.25
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2