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

• ChemBase ID: 666134
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: n1c(csc1C)CNC(CCn1nccc1)C
• Canonical SMILES: CC(CCn1cccn1)NCc1csc(n1)C
• InChI: InChI=1S/C12H18N4S/c1-10(4-7-16-6-3-5-14-16)13-8-12-9-17-11(2)15-12/h3,5-6,9-10,13H,4,7-8H2,1-2H3
• InChIKey: HZJBKGRIJWHAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5883358
• LogD (pH = 7.4): 0.12396159
• Log P: 1.1010398
• Molar Refractivity: 80.7095 cm^3
• Polarizability: 26.918608 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -1.1
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6