[(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase ID: 790738
• Molecular Formular: C16H21N5S
• Molecular Mass: 315.43644
• Monoisotopic Mass: 315.1517667
• SMILES: c1(c(n(nc1)C)C)Cn1c(c2scc(c2)CN(C)C)ncc1
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H21N5S/c1-12-14(8-18-20(12)4)10-21-6-5-17-16(21)15-7-13(11-22-15)9-19(2)3/h5-8,11H,9-10H2,1-4H3
• InChIKey: SRJLOSFEXZXRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• Synonyms: 1-(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8124879
• LogD (pH = 7.4): 1.0888189
• Log P: 2.1736615
• Molar Refractivity: 113.1094 cm^3
• Polarizability: 34.807133 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -1.39
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5