N-{2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 431721
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)Cn2ncnc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C18H21N5O3/c24-17(10-23-12-19-11-20-23)22-6-5-13-3-4-15(8-14(13)9-22)21-18(25)16-2-1-7-26-16/h3-4,8,11-12,16H,1-2,5-7,9-10H2,(H,21,25)
• InChIKey: QDDIUCLHXFMPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• Synonyms: N-{2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27847862
• LogD (pH = 7.4): 0.27867904
• Log P: 0.27868327
• Molar Refractivity: 108.3606 cm^3
• Polarizability: 35.951283 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -2.94
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4