2-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 661689
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1(c(nc(n1)C(C)C)c1nc(n2cnnc2)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cccc(n1)n1cnnc1)C(C)C
• InChI: InChI=1S/C19H19N7O/c1-13(2)18-23-19(26(24-18)15-8-4-5-9-16(15)27-3)14-7-6-10-17(22-14)25-11-20-21-12-25/h4-13H,1-3H3
• InChIKey: WLYQIZBTBXBPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 2-[3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.247072
• LogD (pH = 7.4): 3.247172
• Log P: 3.2471733
• Molar Refractivity: 124.9336 cm^3
• Polarizability: 39.405807 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -3.85
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 5