N-[2-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide

• ChemBase ID: 337712
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C27H33N5O/c1-20-5-2-3-8-24(20)22-11-9-21(10-12-22)19-31-16-14-26-30-29-25(32(26)18-17-31)13-15-28-27(33)23-6-4-7-23/h2-3,5,8-12,23H,4,6-7,13-19H2,1H3,(H,28,33)
• InChIKey: GYWYJPNYAROSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[2-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• Synonyms: N-(2-{7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.455036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0200796
• LogD (pH = 7.4): 2.791323
• Log P: 3.5623302
• Molar Refractivity: 133.4596 cm^3
• Polarizability: 51.80836 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -5.7
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7