N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 745807
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(c2nc(C(=O)NC(CN3Cc4c(CC3)cccc4)C)ccc2)cnnc1
• Canonical SMILES: CC(NC(=O)c1cccc(n1)n1cnnc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-15(11-25-10-9-16-5-2-3-6-17(16)12-25)23-20(27)18-7-4-8-19(24-18)26-13-21-22-14-26/h2-8,13-15H,9-12H2,1H3,(H,23,27)
• InChIKey: YKFVSRREEIYMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.62
• Polar Surface Area: 75.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.0666485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4272183
• LogD (pH = 7.4): 1.2944186
• Log P: 1.8124917
• Molar Refractivity: 116.3424 cm^3
• Polarizability: 39.166893 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5