N-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 651507
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1c(NC(=O)N2Cc3c(CC2)cccc3)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-19(24-11-10-15-8-4-5-9-16(15)13-24)21-18-20-17(22-23-18)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,20,21,22,23,25)
• InChIKey: QOCLKYIKLCPUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(5-benzyl-2H-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5770655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9285073
• LogD (pH = 7.4): 3.7186532
• Log P: 3.9320273
• Molar Refractivity: 98.9944 cm^3
• Polarizability: 36.171062 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.23
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3