2-[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrazine

• ChemBase ID: 524696
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: n1(c(nc(n1)C(C)C)c1nccnc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1cnccn1)C(C)C)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-10(2)15-20-16(12-9-18-6-7-19-12)22(21-15)13-8-11(17)4-5-14(13)23-3/h4-10H,1-3H3
• InChIKey: CXJBNAPUBDTEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrazine
• IUPAC Traditional name: 2-[2-(5-chloro-2-methoxyphenyl)-5-isopropyl-1,2,4-triazol-3-yl]pyrazine
• Synonyms: 2-[1-(5-chloro-2-methoxyphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3613882
• LogD (pH = 7.4): 3.3613892
• Log P: 3.3613892
• Molar Refractivity: 99.1034 cm^3
• Polarizability: 34.84297 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -4.66
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4