2,8-dimethyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 579943
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2CCN(C(=O)c3c4c(nc(c3)C)c(ccc4)C)CC2)nc[nH]n1
• Canonical SMILES: Cc1cc(C(=O)N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N6O2/c1-12-4-3-5-14-15(10-13(2)22-16(12)14)18(26)24-6-8-25(9-7-24)19(27)17-20-11-21-23-17/h3-5,10-11H,6-9H2,1-2H3,(H,20,21,23)
• InChIKey: COKMDQRMHPFVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,8-dimethyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline
• Synonyms: 2,8-dimethyl-4-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2750978
• LogD (pH = 7.4): 1.2204864
• Log P: 1.2797366
• Molar Refractivity: 101.998 cm^3
• Polarizability: 38.32139 Å^3
• Polar Surface Area: 95.08 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: 1.22
• LOG S: -2.9
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2