N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-{1-[2-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 784035
• Molecular Formular: C23H28N6OS
• Molecular Mass: 436.57302
• Monoisotopic Mass: 436.20453055
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1c(nn(c1)CC)C)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1cn(nc1C)CC
• InChI: InChI=1S/C23H28N6OS/c1-5-28-15-19(16(2)26-28)14-24-23-25-17(3)22(31-23)21-11-13-29(27-21)12-10-18-6-8-20(30-4)9-7-18/h6-9,11,13,15H,5,10,12,14H2,1-4H3,(H,24,25)
• InChIKey: LNRZEIKUTCBUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-{1-[2-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-{1-[2-(4-methoxyphenyl)ethyl]pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• Synonyms: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-{1-[2-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.872457
• LogD (pH = 7.4): 3.874033
• Log P: 3.874053
• Molar Refractivity: 147.6636 cm^3
• Polarizability: 48.001823 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.32
• LOG S: -7.99
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7