1-[3-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]propan-1-ol

• ChemBase ID: 839804
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1(c(nc(n1)CC1CC1)C(O)CC)Cc1c(C)cccc1
• Canonical SMILES: CCC(c1nc(nn1Cc1ccccc1C)CC1CC1)O
• InChI: InChI=1S/C17H23N3O/c1-3-15(21)17-18-16(10-13-8-9-13)19-20(17)11-14-7-5-4-6-12(14)2/h4-7,13,15,21H,3,8-11H2,1-2H3
• InChIKey: QMHMWHGQHMLWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
• IUPAC Traditional name: 1-[5-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propan-1-ol
• Synonyms: 1-[3-(cyclopropylmethyl)-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7407553
• LogD (pH = 7.4): 3.7407682
• Log P: 3.7407687
• Molar Refractivity: 95.5488 cm^3
• Polarizability: 32.069378 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.83
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6