2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 464012
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: c1(nc(cs1)C(C)C)c1n(Cc2c(n(nc2)C)C)ccn1
• Canonical SMILES: CC(c1csc(n1)c1nccn1Cc1cnn(c1C)C)C
• InChI: InChI=1S/C15H19N5S/c1-10(2)13-9-21-15(18-13)14-16-5-6-20(14)8-12-7-17-19(4)11(12)3/h5-7,9-10H,8H2,1-4H3
• InChIKey: ZNWVTZGPPYACOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}-4-isopropyl-1,3-thiazole
• Synonyms: 2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-4-isopropyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8278039
• LogD (pH = 7.4): 2.8658354
• Log P: 2.8663466
• Molar Refractivity: 116.6435 cm^3
• Polarizability: 31.668802 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.9
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4