3-[({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]-4H-1,2,4-triazole

• ChemBase ID: 597261
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H22N4O2S/c1-3-8-18(9-4-2)10-5-11-22(18)16(23)15-7-6-14(24-15)12-25-17-19-13-20-21-17/h3-4,6-7,13H,1-2,5,8-12H2,(H,19,20,21)
• InChIKey: SJOXRKFADCJPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 3-[({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]-4H-1,2,4-triazole
• Synonyms: 3-[({5-[(2,2-diallylpyrrolidin-1-yl)carbonyl]-2-furyl}methyl)thio]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3786182
• LogD (pH = 7.4): 2.3648946
• Log P: 2.3789744
• Molar Refractivity: 102.3534 cm^3
• Polarizability: 37.691364 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.36
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8