N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide

• ChemBase ID: 440178
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H31N5O/c1-24(2)19-9-8-18(20(24)14-19)16-28-11-10-21-26-27-22(29(21)13-12-28)15-25-23(30)17-6-4-3-5-7-17/h3-8,19-20H,9-16H2,1-2H3,(H,25,30)/t19-,20-/m0/s1
• InChIKey: CDEORXGWODWZNO-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• IUPAC Traditional name: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• Synonyms: N-[(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57525146
• LogD (pH = 7.4): 1.1981661
• Log P: 2.1094744
• Molar Refractivity: 120.8762 cm^3
• Polarizability: 45.250557 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5