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

• ChemBase ID: 321214
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c31-25(22-11-15-32-18-22)26-16-24-28-27-23-10-12-29(13-14-30(23)24)17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,22H,10-18H2,(H,26,31)
• InChIKey: NHHBVLYHMUBVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(4-phenylphenyl)methyl]-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-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• Synonyms: N-{[7-(4-biphenylylmethyl)-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: 13.174324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8173573
• LogD (pH = 7.4): 0.95345485
• Log P: 1.7198758
• Molar Refractivity: 125.7145 cm^3
• Polarizability: 48.86956 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: 1.41
• LOG S: -3.73
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6