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

• ChemBase编号: 556104
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: c1(c2nn(cc2)c2ccc(cc2)OC)c(nc(s1)NCc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1ccc(n1)c1sc(nc1C)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C23H24N4O3S/c1-15-22(19-12-13-27(26-19)17-8-10-18(28-2)11-9-17)31-23(25-15)24-14-16-6-5-7-20(29-3)21(16)30-4/h5-13H,14H2,1-4H3,(H,24,25)
• InChIKey: VJIQYFHTUSWRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• 别名: N-(2,3-dimethoxybenzyl)-5-[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.398192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.286588
• LogD (pH = 7.4): 4.287485
• Log P: 4.2874966
• 摩尔折射率: 122.4372 cm^3
• 极化性: 48.01564 Å^3
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.55
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 5