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

• ChemBase ID: 569315
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)C)C)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1ccco1)C)C
• InChI: InChI=1S/C22H27N5O2/c1-15-6-7-16(2)18(13-15)14-26-9-8-20-24-25-21(27(20)11-10-26)17(3)23-22(28)19-5-4-12-29-19/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: KFPARXQGJWEWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0099086445
• LogD (pH = 7.4): 1.7536162
• Log P: 2.4503338
• Molar Refractivity: 114.2203 cm^3
• Polarizability: 42.216194 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: 1.71
• LOG S: -4.46
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5