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

• ChemBase ID: 522461
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: n1(ncc(c1)CN(Cc1nccs1)Cc1ccccc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C18H22N4S/c1-15(2)22-13-17(10-20-22)12-21(14-18-19-8-9-23-18)11-16-6-4-3-5-7-16/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: XUTHXKUEDJPJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl[(1-isopropylpyrazol-4-yl)methyl](1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-benzyl-1-(1-isopropyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6132948
• LogD (pH = 7.4): 3.276342
• Log P: 3.296791
• Molar Refractivity: 106.4321 cm^3
• Polarizability: 36.588566 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -2.89
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7