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

• ChemBase编号: 502290
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6417365
• LogD (pH = 7.4): 4.6426606
• Log P: 4.6426725
• 摩尔折射率: 142.3465 cm^3
• 极化性: 50.866985 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: 4.94
• LOG S: -7.22
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 7