1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 266663
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)N
• InChI: InChI=1S/C12H15N3/c1-9(13)12-8-14-15(10(12)2)11-6-4-3-5-7-11/h3-9H,13H2,1-2H3
• InChIKey: YSJIRFHQVOGYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
• Synonyms: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-amine; 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• MDL Number: MFCD06809699
• PubChem SID: 164322573
• PubChem CID: 5200445

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.79
• LOG S: -1.19
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.163626
• LogD (pH = 7.4): -0.07340723
• Log P: 1.8009691
• Molar Refractivity: 62.4616 cm^3
• Polarizability: 24.417673 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%