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

• ChemBase ID: 319490
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C23H33N5O2/c1-30-20-10-6-5-9-19(20)17-27-14-12-22-26-25-21(28(22)16-15-27)11-13-24-23(29)18-7-3-2-4-8-18/h5-6,9-10,18H,2-4,7-8,11-17H2,1H3,(H,24,29)
• InChIKey: JIFFBOCUCGFJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• Synonyms: N-{2-[7-(2-methoxybenzyl)-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: 15.473255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15199938
• LogD (pH = 7.4): 1.5807956
• Log P: 2.1331496
• Molar Refractivity: 118.9474 cm^3
• Polarizability: 45.272892 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: 1.04
• LOG S: -3.99
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6