3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase ID: 775680
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: n1c(n[nH]c1CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C17H22ClN5O/c1-22-10-13-6-4-3-5-12(13)9-14(22)11-23(2)16(24)8-7-15-19-17(18)21-20-15/h3-6,14H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: YRSOKLJSNJPOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.491476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40149295
• LogD (pH = 7.4): 1.2995443
• Log P: 1.5466106
• Molar Refractivity: 96.9792 cm^3
• Polarizability: 36.446617 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.25
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5