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

• ChemBase ID: 525708
• Molecular Formular: C18H26N4S
• Molecular Mass: 330.49084
• Monoisotopic Mass: 330.18781785
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2sc(cc2)C2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H26N4S/c1-13-19-18(21-20-13)16-8-5-11-22(16)12-15-9-10-17(23-15)14-6-3-2-4-7-14/h9-10,14,16H,2-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: BEZBBRWVAWFFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[(5-cyclohexyl-2-thienyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.374431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1682916
• LogD (pH = 7.4): 4.4520087
• Log P: 4.4373612
• Molar Refractivity: 96.2551 cm^3
• Polarizability: 36.502026 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.47
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4