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

• ChemBase ID: 517246
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)CCC
• Canonical SMILES: CCCN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C16H27N5O2/c1-2-8-20-9-6-15-19-18-14(21(15)11-10-20)5-7-17-16(22)13-4-3-12-23-13/h13H,2-12H2,1H3,(H,17,22)
• InChIKey: DBUPTTKEDZNGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-propyl-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-propyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• Synonyms: N-[2-(7-propyl-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: 14.981937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9769793
• LogD (pH = 7.4): -1.2077203
• Log P: -0.224192
• Molar Refractivity: 89.6817 cm^3
• Polarizability: 33.884235 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: -0.97
• LOG S: -1.69
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4