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

• ChemBase ID: 820391
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H20N4OS/c1-21(15-9-13-5-3-4-6-14(13)10-15)11-16-7-8-17(23-16)24-18-20-19-12-22(18)2/h3-8,12,15H,9-11H2,1-2H3
• InChIKey: FPZFTQWFKGGQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.8174 cm^3
• Polarizability: 36.993572 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07942825
• LogD (pH = 7.4): 1.7384193
• Log P: 3.194724

供应商提供(Chembridge)

• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.7