5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase ID: 839783
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(sc(nc1)N1CCCC1)c1n(ccn1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H22N6S/c1-13-11-14(2)23(20-13)10-9-21-8-5-18-16(21)15-12-19-17(24-15)22-6-3-4-7-22/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3
• InChIKey: HXDWZDHLAFPIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.308366
• LogD (pH = 7.4): 2.51379
• Log P: 2.5173247
• Molar Refractivity: 118.1801 cm^3
• Polarizability: 36.425953 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.72
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5