N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 678073
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(ncnn1C)C(NC(=O)C(=O)N1Cc2c(CC1)cccc2)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)10-16(17-20-12-21-23(17)3)22-18(25)19(26)24-9-8-14-6-4-5-7-15(14)11-24/h4-7,12-13,16H,8-11H2,1-3H3,(H,22,25)
• InChIKey: TZEZQSSPLLFAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-oxoacetamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9195662
• LogD (pH = 7.4): 1.9195931
• Log P: 1.9196074
• Molar Refractivity: 110.8799 cm^3
• Polarizability: 37.72033 Å^3
• Polar Surface Area: 80.12 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: 1.39
• LOG S: -2.98
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5