4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide

• ChemBase ID: 335629
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n3c(nn2)CCCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-15(2)26(24-14)17-9-7-16(8-10-17)20(27)21-13-19-23-22-18-6-4-3-5-11-25(18)19/h7-10,12H,3-6,11,13H2,1-2H3,(H,21,27)
• InChIKey: KXYHXCNZGVWKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6442136
• LogD (pH = 7.4): 1.6458898
• Log P: 1.6459111
• Molar Refractivity: 106.6813 cm^3
• Polarizability: 39.451756 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.78
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4