1-(2-aminoethyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 583051
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(nnn(c1)CCN)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C17H24N6O/c1-13(19-17(24)16-12-23(9-7-18)21-20-16)10-22-8-6-14-4-2-3-5-15(14)11-22/h2-5,12-13H,6-11,18H2,1H3,(H,19,24)
• InChIKey: CSKDTLSUUWWHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.262272
• LogD (pH = 7.4): -1.7400247
• Log P: 0.88299406
• Molar Refractivity: 105.2314 cm^3
• Polarizability: 35.59529 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.65
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6