4-[(4-methoxyphenyl)methyl]-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 753962
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(n[nH]c1=O)CN1Cc2c(CC1)cccc2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-18-8-6-15(7-9-18)12-24-19(21-22-20(24)25)14-23-11-10-16-4-2-3-5-17(16)13-23/h2-9H,10-14H2,1H3,(H,22,25)
• InChIKey: DDSQQGHPQBFTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methyl]-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-4-(4-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.952809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0903783
• LogD (pH = 7.4): 2.8574882
• Log P: 2.8864796
• Molar Refractivity: 100.4893 cm^3
• Polarizability: 38.386024 Å^3
• Polar Surface Area: 57.17 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: 3.36
• LOG S: -4.62
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5