1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 781743
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)CC(O)CC)c1n(c(cc1)C)C
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(n1C)C)Cc1ccccc1OC)O
• InChI: InChI=1S/C20H26N4O2/c1-5-16(25)13-24-20(17-11-10-14(2)23(17)3)21-19(22-24)12-15-8-6-7-9-18(15)26-4/h6-11,16,25H,5,12-13H2,1-4H3
• InChIKey: WUACRZJZZQRQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(1,5-dimethylpyrrol-2-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3499062
• LogD (pH = 7.4): 3.349931
• Log P: 3.3499312
• Molar Refractivity: 124.9644 cm^3
• Polarizability: 39.52366 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.23
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 7