2-(dimethylamino)-2-(3-methylphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase ID: 827794
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nnc2n1CCCCC2)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-14-8-7-9-15(12-14)18(23(2)3)19(25)20-13-17-22-21-16-10-5-4-6-11-24(16)17/h7-9,12,18H,4-6,10-11,13H2,1-3H3,(H,20,25)
• InChIKey: BLHFXOKTKPXVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• Synonyms: 2-(dimethylamino)-2-(3-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.111702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14014345
• LogD (pH = 7.4): 1.4349877
• Log P: 1.716336
• Molar Refractivity: 100.736 cm^3
• Polarizability: 37.877655 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5