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

• ChemBase ID: 472757
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C27H35N5O/c1-20(2)18-25(28-21(3)33)27-30-29-26-14-15-31(16-17-32(26)27)19-24(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,24-25H,14-19H2,1-3H3,(H,28,33)
• InChIKey: LUTAUWIHFRRNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26858032
• LogD (pH = 7.4): 1.7684536
• Log P: 3.5506182
• Molar Refractivity: 134.0717 cm^3
• Polarizability: 51.168922 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: 2.65
• LOG S: -5.45
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7