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

• ChemBase ID: 462061
• Molecular Formular: C21H22F3N5O2
• Molecular Mass: 433.4268896
• Monoisotopic Mass: 433.17255963
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H22F3N5O2/c1-12-9-14(13(2)31-12)21(30)25-10-19-27-26-18-5-6-28(7-8-29(18)19)11-15-16(22)3-4-17(23)20(15)24/h3-4,9H,5-8,10-11H2,1-2H3,(H,25,30)
• InChIKey: JDTCZFZFEDVYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31681898
• LogD (pH = 7.4): 1.3548372
• Log P: 1.7619542
• Molar Refractivity: 110.7151 cm^3
• Polarizability: 39.60306 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -5.01
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5