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

• ChemBase ID: 820059
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C28H31N5O2/c1-19-6-4-5-7-24(19)23-10-8-22(9-11-23)18-32-13-12-26-30-31-27(33(26)15-14-32)17-29-28(34)25-16-20(2)35-21(25)3/h4-11,16H,12-15,17-18H2,1-3H3,(H,29,34)
• InChIKey: IRZSIXOXEYHXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9571513
• LogD (pH = 7.4): 2.7279723
• Log P: 3.4944952
• Molar Refractivity: 140.2433 cm^3
• Polarizability: 53.079895 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -6.54
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6