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

• ChemBase ID: 502290
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C25H28N4O3S/c1-17-24(21-13-15-29(28-21)14-12-18-8-10-20(30-2)11-9-18)33-25(27-17)26-16-19-6-5-7-22(31-3)23(19)32-4/h5-11,13,15H,12,14,16H2,1-4H3,(H,26,27)
• InChIKey: NIJQPNFGTAQUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6417365
• LogD (pH = 7.4): 4.6426606
• Log P: 4.6426725
• Molar Refractivity: 142.3465 cm^3
• Polarizability: 50.866985 Å^3
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.94
• LOG S: -7.22
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 7