N-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 399232
• Molecular Formular: C19H21ClN4OS
• Molecular Mass: 388.91424
• Monoisotopic Mass: 388.11245999
• SMILES: c1(c2nn(cc2)CCOC)c(nc(s1)NC/C(=C/c1ccccc1)/Cl)C
• Canonical SMILES: COCCn1ccc(n1)c1sc(nc1C)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C19H21ClN4OS/c1-14-18(17-8-9-24(23-17)10-11-25-2)26-19(22-14)21-13-16(20)12-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,22)/b16-12-
• InChIKey: ZGXWWJDJPWRWIQ-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: N-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-5-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9013293
• LogD (pH = 7.4): 3.9022434
• Log P: 3.902255
• Molar Refractivity: 119.6676 cm^3
• Polarizability: 41.674843 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -6.64
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7