N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 348772
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C2CCC2)nnc1SCCN(C)C
• InChI: InChI=1S/C19H27N5O2S/c1-23(2)10-11-27-19-22-21-17(13-20-18(25)14-6-4-7-14)24(19)15-8-5-9-16(12-15)26-3/h5,8-9,12,14H,4,6-7,10-11,13H2,1-3H3,(H,20,25)
• InChIKey: MLWOREFCYFXTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8641866
• LogD (pH = 7.4): 0.900278
• Log P: 1.93186
• Molar Refractivity: 120.3847 cm^3
• Polarizability: 42.54401 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -3.32
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7