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

• ChemBase ID: 550880
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCn2c(CC1)nnc2CCNC(=O)c1ccoc1)C
• InChI: InChI=1S/C22H27N5O2/c1-16-3-4-17(2)19(13-16)14-26-9-6-21-25-24-20(27(21)11-10-26)5-8-23-22(28)18-7-12-29-15-18/h3-4,7,12-13,15H,5-6,8-11,14H2,1-2H3,(H,23,28)
• InChIKey: ZPHGYESXEBLNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31733233
• LogD (pH = 7.4): 1.4519444
• Log P: 2.1985812
• Molar Refractivity: 114.5483 cm^3
• Polarizability: 42.213936 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -4.45
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6