3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 715351
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-14-15(2)20(21(28)23-16(14)3)22(29)26-10-9-18-24-25-19(27(18)12-11-26)13-17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H,23,28)
• InChIKey: BSXLHNLCKRDONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-4,5,6-trimethyl-1H-pyridin-2-one
• Synonyms: 3-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-4,5,6-trimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.285095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.898279
• LogD (pH = 7.4): 0.8985419
• Log P: 0.89859605
• Molar Refractivity: 114.0186 cm^3
• Polarizability: 42.038464 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -3.15
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3