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

• ChemBase ID: 461416
• Molecular Formular: C29H35N5O2
• Molecular Mass: 485.6205
• Monoisotopic Mass: 485.27907539
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)c1cc(c3cc(ccc3)C)ccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C29H35N5O2/c1-21-7-5-10-23(19-21)24-11-6-12-25(20-24)29(36)33-16-14-27-32-31-26(34(27)18-17-33)13-15-30-28(35)22-8-3-2-4-9-22/h5-7,10-12,19-20,22H,2-4,8-9,13-18H2,1H3,(H,30,35)
• InChIKey: MIPYVTHRDIZNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8079805
• LogD (pH = 7.4): 3.808062
• Log P: 3.8080633
• Molar Refractivity: 142.9907 cm^3
• Polarizability: 55.091763 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -7.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6