N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 596071
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1c(n[nH]c1CNC(=O)C(N1Cc2c(CC1)cccc2)C)c1ccncc1
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-14(26-11-8-15-4-2-3-5-17(15)13-26)20(27)22-12-18-23-19(25-24-18)16-6-9-21-10-7-16/h2-7,9-10,14H,8,11-13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: AHGQKDOWPICDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.847178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5095179
• LogD (pH = 7.4): 1.7850212
• Log P: 1.6942053
• Molar Refractivity: 115.263 cm^3
• Polarizability: 40.04154 Å^3
• Polar Surface Area: 86.8 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: 2.63
• LOG S: -4.09
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5