N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 342849
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: c1([nH]c(NC(=O)N2Cc3c(cc(cc3)OC)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O2/c1-27-14-7-6-13-11-25(9-8-12(13)10-14)19(26)22-18-21-17(23-24-18)15-4-2-3-5-16(15)20/h2-7,10H,8-9,11H2,1H3,(H2,21,22,23,24,26)
• InChIKey: IHHFZESVMYBARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3479147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.698837
• LogD (pH = 7.4): 2.4321744
• Log P: 2.7042537
• Molar Refractivity: 111.7388 cm^3
• Polarizability: 37.306034 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.4
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3