butyl(furan-2-ylmethyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase ID: 329729
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H22N4O2S/c1-3-4-9-21(11-14-6-5-10-22-14)12-15-7-8-16(23-15)24-17-19-18-13-20(17)2/h5-8,10,13H,3-4,9,11-12H2,1-2H3
• InChIKey: HJVOTCGMARSSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(furan-2-ylmethyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC Traditional name: butyl(furan-2-ylmethyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• Synonyms: N-(2-furylmethyl)-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81231403
• LogD (pH = 7.4): 2.5637796
• Log P: 3.190553
• Molar Refractivity: 97.3471 cm^3
• Polarizability: 36.594967 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -3.21
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 9