N-[(7-{2-[4-(methylsulfanyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase ID: 455581
• Molecular Formular: C21H27N5O3S
• Molecular Mass: 429.53578
• Monoisotopic Mass: 429.18346075
• SMILES: n12c(nnc1CCN(C(=O)Cc1ccc(SC)cc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C21H27N5O3S/c1-30-17-4-2-15(3-5-17)12-20(27)25-8-6-18-23-24-19(26(18)10-9-25)13-22-21(28)16-7-11-29-14-16/h2-5,16H,6-14H2,1H3,(H,22,28)
• InChIKey: PFVUIYITZNJVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{2-[4-(methylsulfanyl)phenyl]acetyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[(7-{2-[4-(methylsulfanyl)phenyl]acetyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• Synonyms: N-[(7-{2-[4-(methylthio)phenyl]acetyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.003433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03757262
• LogD (pH = 7.4): 0.037626922
• Log P: 0.037628587
• Molar Refractivity: 117.7177 cm^3
• Polarizability: 44.522022 Å^3
• Polar Surface Area: 89.35 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: 0.57
• LOG S: -3.73
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5