3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase ID: 593076
• Molecular Formular: C25H39N5O
• Molecular Mass: 425.61006
• Monoisotopic Mass: 425.31546089
• SMILES: c1(n2c(nn1)CCN(CC2)CCC(C)C)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CCC(C)C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H39N5O/c1-17(2)7-9-29-10-8-23-27-28-24(30(23)12-11-29)22(13-18(3)4)26-25(31)21-15-19(5)14-20(6)16-21/h14-18,22H,7-13H2,1-6H3,(H,26,31)
• InChIKey: NHBLNSJZCGHRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC Traditional name: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• Synonyms: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6022667
• LogD (pH = 7.4): 3.3409328
• Log P: 4.5306425
• Molar Refractivity: 129.3126 cm^3
• Polarizability: 48.638317 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -6.04
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6