methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})(1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 644380
• Molecular Formular: C15H16N4S
• Molecular Mass: 284.37934
• Monoisotopic Mass: 284.10956753
• SMILES: n1(nccc1)c1ccc(CN(Cc2ncsc2)C)cc1
• Canonical SMILES: CN(Cc1cscn1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H16N4S/c1-18(10-14-11-20-12-16-14)9-13-3-5-15(6-4-13)19-8-2-7-17-19/h2-8,11-12H,9-10H2,1H3
• InChIKey: OCUCZBHEKMFXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})(1,3-thiazol-4-ylmethyl)amine
• IUPAC Traditional name: methyl({[4-(pyrazol-1-yl)phenyl]methyl})(1,3-thiazol-4-ylmethyl)amine
• Synonyms: N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2231163
• LogD (pH = 7.4): 2.38302
• Log P: 2.465199
• Molar Refractivity: 82.2612 cm^3
• Polarizability: 31.820345 Å^3
• Polar Surface Area: 33.95 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: 1.97
• LOG S: -1.95
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5