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

• ChemBase ID: 334063
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: n12c(nnc1CCN(CC2)CC1CCCCC1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(16-7-11-26-14-16)20-12-18-22-21-17-6-8-23(9-10-24(17)18)13-15-4-2-1-3-5-15/h15-16H,1-14H2,(H,20,25)
• InChIKey: NEZVPGAAGNMRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[7-(cyclohexylmethyl)-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: 13.235052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.707329
• LogD (pH = 7.4): -1.0869044
• Log P: 0.46246055
• Molar Refractivity: 101.7107 cm^3
• Polarizability: 38.670147 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -2.15
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5