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

• ChemBase ID: 454974
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H27N5O2/c1-17(18-5-3-2-4-6-18)15-26-11-8-21-25-24-20(27(21)13-12-26)7-10-23-22(28)19-9-14-29-16-19/h2-6,9,14,16-17H,7-8,10-13,15H2,1H3,(H,23,28)
• InChIKey: FSMXPQYXAAULFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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: 14.037605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3395625
• LogD (pH = 7.4): 0.2847816
• Log P: 1.8253726
• Molar Refractivity: 113.6925 cm^3
• Polarizability: 42.29259 Å^3
• Polar Surface Area: 76.19 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: 0.95
• LOG S: -4.29
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7