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

• ChemBase编号: 600836
• 分子式: C23H26N4O3S2
• 平均质量: 470.60754
• 单一同位素质量: 470.14463271
• SMILES: c1(c2nn(cc2)CCc2sccc2)c(nc(s1)NCc1c(cc(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(OC)c(cc1CNc1nc(c(s1)c1ccn(n1)CCc1cccs1)C)OC
• InChI: InChI=1S/C23H26N4O3S2/c1-15-22(18-8-10-27(26-18)9-7-17-6-5-11-31-17)32-23(25-15)24-14-16-12-20(29-3)21(30-4)13-19(16)28-2/h5-6,8,10-13H,7,9,14H2,1-4H3,(H,24,25)
• InChIKey: UOANNKYTDWNDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-{1-[2-(thiophen-2-yl)ethyl]pyrazol-3-yl}-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{1-[2-(2-thienyl)ethyl]-1H-pyrazol-3-yl}-N-(2,4,5-trimethoxybenzyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.405222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.554618
• LogD (pH = 7.4): 4.555542
• Log P: 4.555554
• 摩尔折射率: 139.3468 cm^3
• 极化性: 49.52838 Å^3
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.7
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 7