1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 673872
• Molecular Formular: C25H33N5O2S
• Molecular Mass: 467.62682
• Monoisotopic Mass: 467.23549632
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2occc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H33N5O2S/c1-31-22-7-4-6-21(18-22)30-24(26-27-25(30)33-17-15-28-11-2-3-12-28)20-9-13-29(14-10-20)19-23-8-5-16-32-23/h4-8,16,18,20H,2-3,9-15,17,19H2,1H3
• InChIKey: BJXQFCFOXWNFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2-furylmethyl)-4-(4-(3-methoxyphenyl)-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1378725
• LogD (pH = 7.4): 1.3718791
• Log P: 3.4899213
• Molar Refractivity: 145.8518 cm^3
• Polarizability: 52.195488 Å^3
• Polar Surface Area: 59.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -4.42
• Polar Surface Area: 59.56 Å^2
• Rotatable Bonds: 8