N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase ID: 740462
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2CCN(CCC2)C)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H28N6O/c1-4-17-20-19(22-24(17)3)21-18(26)16-8-5-7-15(13-16)14-25-10-6-9-23(2)11-12-25/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,21,22,26)
• InChIKey: IAQKHBRGGXCYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.968969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1301754
• LogD (pH = 7.4): 0.47026336
• Log P: 2.0646737
• Molar Refractivity: 118.1408 cm^3
• Polarizability: 39.44268 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.5
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5