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

• ChemBase ID: 332873
• Molecular Formular: C29H33N5O2
• Molecular Mass: 483.60462
• Monoisotopic Mass: 483.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(c1ccoc1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C29H33N5O2/c1-20(2)27(30-29(35)24-13-17-36-19-24)28-32-31-26-12-14-33(15-16-34(26)28)18-22-8-10-23(11-9-22)25-7-5-4-6-21(25)3/h4-11,13,17,19-20,27H,12,14-16,18H2,1-3H3,(H,30,35)
• InChIKey: YUIXXYJNRSJNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.069756
• LogD (pH = 7.4): 3.835711
• Log P: 4.551632
• Molar Refractivity: 143.4334 cm^3
• Polarizability: 55.077778 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.78
• LOG S: -5.89
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6