(1-benzothiophen-5-ylmethyl)[1-(1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase ID: 482701
• Molecular Formular: C15H17N3S
• Molecular Mass: 271.38058
• Monoisotopic Mass: 271.11431856
• SMILES: n1(nccc1)CC(NCc1cc2c(scc2)cc1)C
• Canonical SMILES: CC(Cn1cccn1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H17N3S/c1-12(11-18-7-2-6-17-18)16-10-13-3-4-15-14(9-13)5-8-19-15/h2-9,12,16H,10-11H2,1H3
• InChIKey: CTJSHPURYULIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-5-ylmethyl)[1-(1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: (1-benzothiophen-5-ylmethyl)[1-(pyrazol-1-yl)propan-2-yl]amine
• Synonyms: (1-benzothien-5-ylmethyl)[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.039715633
• LogD (pH = 7.4): 1.3279839
• Log P: 3.0537753
• Molar Refractivity: 90.0573 cm^3
• Polarizability: 31.729742 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.38
• LOG S: -3.91
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5