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

• ChemBase ID: 472296
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: C1(c2c(C)cccc2)(CN(CC1)CCCc1nnc([nH]1)C)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)CCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H24N4O/c1-13-6-3-4-7-15(13)17(22)9-11-21(12-17)10-5-8-16-18-14(2)19-20-16/h3-4,6-7,22H,5,8-12H2,1-2H3,(H,18,19,20)
• InChIKey: UGUSMJJEQFKUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 3-(2-methylphenyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.28396
• LogD (pH = 7.4): -0.7541057
• Log P: 0.9773891
• Molar Refractivity: 89.3961 cm^3
• Polarizability: 33.60937 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -3.45
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5