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

• ChemBase ID: 412996
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c1-18-19(2)22(32-3)10-9-21(18)17-29-14-12-24-28-27-23(30(24)16-15-29)11-13-26-25(31)20-7-5-4-6-8-20/h9-10,20H,4-8,11-17H2,1-3H3,(H,26,31)
• InChIKey: CFAZGBDMBIJCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-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-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• Synonyms: N-{2-[7-(4-methoxy-2,3-dimethylbenzyl)-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: 15.586486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7250031
• LogD (pH = 7.4): 2.4854064
• Log P: 3.1599922
• Molar Refractivity: 129.0298 cm^3
• Polarizability: 48.801353 Å^3
• Polar Surface Area: 72.28 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: 1.94
• LOG S: -4.78
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6