2,4-dichloro-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase ID: 632776
• Molecular Formular: C14H16Cl2N4O
• Molecular Mass: 327.20904
• Monoisotopic Mass: 326.07011651
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c(ccc2Cl)O)Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C14H16Cl2N4O/c1-8-17-14(19-18-8)11-3-2-6-20(11)7-9-10(15)4-5-12(21)13(9)16/h4-5,11,21H,2-3,6-7H2,1H3,(H,17,18,19)
• InChIKey: MHYZSNAXRHFFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.332981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2856736
• LogD (pH = 7.4): 3.0153232
• Log P: 3.3724878
• Molar Refractivity: 84.903 cm^3
• Polarizability: 32.0363 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -1.66
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3