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

• ChemBase ID: 486749
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: n12c(nnc1CCN(Cc1[nH]c3c(c1)cccc3)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6O2/c28-21(16-6-10-29-14-16)22-12-20-25-24-19-5-7-26(8-9-27(19)20)13-17-11-15-3-1-2-4-18(15)23-17/h1-4,11,16,23H,5-10,12-14H2,(H,22,28)
• InChIKey: YFMNQKCBPFDJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1H-indol-2-ylmethyl)-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-(1H-indol-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[7-(1H-indol-2-ylmethyl)-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: 13.344384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0338464
• LogD (pH = 7.4): -0.34601897
• Log P: 0.09141353
• Molar Refractivity: 111.5423 cm^3
• Polarizability: 43.120644 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -2.92
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5