2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 332876
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(C(=O)N2CCN(C(=O)C3N(Cc4c(C3)cccc4)C)CC2)nc[nH]n1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H22N6O2/c1-22-11-14-5-3-2-4-13(14)10-15(22)17(25)23-6-8-24(9-7-23)18(26)16-19-12-20-21-16/h2-5,12,15H,6-11H2,1H3,(H,19,20,21)
• InChIKey: DPYHZZCPIOBCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-methyl-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.268033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2161316
• LogD (pH = 7.4): 0.2345456
• Log P: 0.25239336
• Molar Refractivity: 98.87 cm^3
• Polarizability: 36.575554 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.58
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 2