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

• ChemBase ID: 563945
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(C(CN(C(=O)CCCn2ncnc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C18H25N5O/c1-21-11-16-7-4-3-6-15(16)10-17(21)12-22(2)18(24)8-5-9-23-14-19-13-20-23/h3-4,6-7,13-14,17H,5,8-12H2,1-2H3
• InChIKey: OBUQNTRLWVNRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1315176
• LogD (pH = 7.4): 0.6116657
• Log P: 1.2014263
• Molar Refractivity: 106.9016 cm^3
• Polarizability: 36.26363 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.6
• LOG S: -2.1
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6