4-methoxy-N-{2-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase ID: 462777
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1sccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C21H25N5O2S/c1-28-17-6-4-16(5-7-17)21(27)22-10-8-19-23-24-20-9-11-25(12-13-26(19)20)15-18-3-2-14-29-18/h2-7,14H,8-13,15H2,1H3,(H,22,27)
• InChIKey: NLSWZLKHKBSDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{2-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-methoxy-N-{2-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-methoxy-N-{2-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8893498
• LogD (pH = 7.4): 0.884378
• Log P: 1.7867031
• Molar Refractivity: 115.3056 cm^3
• Polarizability: 43.001064 Å^3
• Polar Surface Area: 72.28 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: 1.34
• LOG S: -4.32
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6