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

• ChemBase ID: 828380
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cscc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C18H25N5O2S/c24-18(15-2-1-10-25-15)19-6-3-16-20-21-17-4-7-22(8-9-23(16)17)12-14-5-11-26-13-14/h5,11,13,15H,1-4,6-10,12H2,(H,19,24)
• InChIKey: RLEMMADUTJKTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.064606
• LogD (pH = 7.4): -0.3004757
• Log P: 0.40139273
• Molar Refractivity: 102.1275 cm^3
• Polarizability: 38.46273 Å^3
• Polar Surface Area: 72.28 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: -0.17
• LOG S: -2.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6