2-cyclopropyl-5-[1-ethyl-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine

• ChemBase ID: 440371
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(nn1CC)COc1c(OC)cccc1)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: COc1ccccc1OCc1nn(c(n1)c1cnc(nc1C)C1CC1)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-25-20(15-11-21-19(14-9-10-14)22-13(15)2)23-18(24-25)12-27-17-8-6-5-7-16(17)26-3/h5-8,11,14H,4,9-10,12H2,1-3H3
• InChIKey: WAHLASHZWMYFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[1-ethyl-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine
• IUPAC Traditional name: 2-cyclopropyl-5-[2-ethyl-5-(2-methoxyphenoxymethyl)-1,2,4-triazol-3-yl]-4-methylpyrimidine
• Synonyms: 2-cyclopropyl-5-{1-ethyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazol-5-yl}-4-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.380536
• LogD (pH = 7.4): 3.3807304
• Log P: 3.3807328
• Molar Refractivity: 124.3148 cm^3
• Polarizability: 39.456215 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: -4.34
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 7