6,7-dimethoxy-2-(1H-1,2,3-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 447813
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: N1(C(=O)c2[nH]nnc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H16N4O3/c1-20-12-5-9-3-4-18(8-10(9)6-13(12)21-2)14(19)11-7-15-17-16-11/h5-7H,3-4,8H2,1-2H3,(H,15,16,17)
• InChIKey: KCNCUZBZNDAVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(1H-1,2,3-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(3H-1,2,3-triazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(1H-1,2,3-triazol-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1270285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47403517
• LogD (pH = 7.4): -0.568101
• Log P: 0.5635666
• Molar Refractivity: 77.7003 cm^3
• Polarizability: 28.586515 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.67
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3