8-[3-(propan-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase ID: 436361
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: c1(n(nc(n1)C(C)C)c1c2ncccc2ccc1)c1ncn[nH]1
• Canonical SMILES: CC(c1nn(c(n1)c1ncn[nH]1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H15N7/c1-10(2)14-20-16(15-18-9-19-21-15)23(22-14)12-7-3-5-11-6-4-8-17-13(11)12/h3-10H,1-2H3,(H,18,19,21)
• InChIKey: USTLATJAZABAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(propan-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC Traditional name: 8-[3-isopropyl-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazol-1-yl]quinoline
• Synonyms: 8-(5-isopropyl-2H,2'H-3,3'-bi-1,2,4-triazol-2-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.952613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1866214
• LogD (pH = 7.4): 2.6563277
• Log P: 3.20343
• Molar Refractivity: 109.2694 cm^3
• Polarizability: 34.123745 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -3.82
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3