5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 700052
• Molecular Formular: C14H21ClN6
• Molecular Mass: 308.80974
• Monoisotopic Mass: 308.15162238
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1[nH]nc(n1)C)Cl)C
• InChI: InChI=1S/C14H21ClN6/c1-4-11-10(13(15)20(3)19-11)8-21-7-5-6-12(21)14-16-9(2)17-18-14/h12H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: JMSYWHMHJVBZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.51594
• LogD (pH = 7.4): 1.8697736
• Log P: 1.9221756
• Molar Refractivity: 96.2402 cm^3
• Polarizability: 31.719925 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -1.29
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4