N-(2-hydroxyethyl)-1-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 581084
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nnn(c1)C1CN(c2c3c(ccn2)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-11-9-21-19(27)17-13-25(23-22-17)15-5-3-10-24(12-15)18-16-6-2-1-4-14(16)7-8-20-18/h1-2,4,6-8,13,15,26H,3,5,9-12H2,(H,21,27)
• InChIKey: OVUIOESWNAYDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-[1-(isoquinolin-1-yl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-(1-isoquinolin-1-ylpiperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.46921843
• LogD (pH = 7.4): 1.4513241
• Log P: 1.5318859
• Molar Refractivity: 113.5494 cm^3
• Polarizability: 39.14521 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5