[(2-methyl-1,3-thiazol-4-yl)methyl][1-(1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase ID: 854238
• Molecular Formular: C11H16N4S
• Molecular Mass: 236.33654
• Monoisotopic Mass: 236.10956753
• SMILES: n1c(csc1C)CNC(Cn1nccc1)C
• Canonical SMILES: CC(Cn1cccn1)NCc1csc(n1)C
• InChI: InChI=1S/C11H16N4S/c1-9(7-15-5-3-4-13-15)12-6-11-8-16-10(2)14-11/h3-5,8-9,12H,6-7H2,1-2H3
• InChIKey: YZHSFTPUCDSFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methyl-1,3-thiazol-4-yl)methyl][1-(1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [(2-methyl-1,3-thiazol-4-yl)methyl][1-(pyrazol-1-yl)propan-2-yl]amine
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0682467
• LogD (pH = 7.4): 0.6046775
• Log P: 1.04108
• Molar Refractivity: 75.8441 cm^3
• Polarizability: 25.080372 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -0.86
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5