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

• ChemBase ID: 362163
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N5O/c1-3-22-13-20-21-17(22)8-10-19-18(24)14(2)23-11-9-15-6-4-5-7-16(15)12-23/h4-7,13-14H,3,8-12H2,1-2H3,(H,19,24)
• InChIKey: PVFCYQOTQJMYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.404654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90888625
• LogD (pH = 7.4): 0.669465
• Log P: 0.95422673
• Molar Refractivity: 96.663 cm^3
• Polarizability: 36.115555 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.26
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6